Publications

  1. Multiscale modeling (algorithm and applications)
  2. Nonlinear mechanics of Nanomaterials and low-dimentional (2D) materials
  3. Radiation damage, mecahnics of nuclear materials
  4. Mechanics of Energetic materials
  5. Ferroelectrics
  6. Glass and amorphous materials.
  7. Polymer and biomaterials
  8. optics

    Statistics: Total 258; H-index 41; H10: 137; total citations 6255; top citation 436.
    more recent data in Google Scholar
    and ResearchGate
    bibtex
    |2018 impact factors 2018_IF.xlsx |2020 impact factors 2020_JournalHomeGrid.xlsx

    A: Journal Papers

    (Subtotle: 250)
    Mean Impact Factor: (IF) = 4.6
    * 160 of them are first-author and/or corresponding-author papers.

    2024(11)



  1. [J250] J. Li, T. Shi, C. Lu, Q. Peng*, " Electronic Signal for Mechanical Failure in Two-dimensional g-SiC ", Semiconductor Science and Technology ,(2024), accepted,. | [ResearchGate]

  2. [J249] S. Peng, K. Zhang, H. Wang, J. Zhou, X. Wang, Q. Peng, Q. Cao, " Femtosecond laser-induced ultrafast growth of volcanic-shaped graphene micropillars ", Surfaces and Interfaces ,(2024), 48,104359. | [DOI: https://doi.org/10.1016/j.surfin.2024.104359 ] | [ online] | [local PDF] | [ResearchGate]

  3. [J248] C. Qi, Y. Zhou, X. Yuan, Q. Peng*, Y. Yang, Y. Li, X. Wen, " Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte ", Materials ,(2024), 17,1810. | [DOI: https://doi.org/10.3390/ma17081810 ] | [ online] | [local PDF] | [ResearchGate]

  4. [J247] Q. Peng*, Z. Huang, G. Chen, Y. Zhang, X. Zhang, X. Chen, Z. Hu, " Effect of Strain Rate, Temperature, Vacancy, and Microcracks on Mechanical Properties of 8-16-4 Graphyne ", Nanomaterials ,(2024), 14,556. | [DOI: https://doi.org/10.3390/nano14060556 ] | [ online] | [local PDF] | [ResearchGate]

  5. [J246] Y. Ouyang, M. Xiong, K. Lin, Y. Zhou, H. Chen, X. Tao, Q. Peng, Y. Du, " The effect of carbon vacancy on the properties of ZrC by MEAM potentials ", CALPHAD ,(2024), 85,102680 | [DOI: https://doi.org/10.1016/j.calphad.2024.102680 ] | [ online] | [local PDF] | [ResearchGate]

  6. [J245] P. Wang, X. Kong, F. Qi, J. Zhou, H. Ding, Q. Peng, " Critical pulse in multi-shot femtosecond laser ablation on metallic surfaces ", Nanotechnology ,(2024), 35,215301 | [DOI: https://doi.org/10.1088/1361-6528/ad2bcf ] | [ online] | [local PDF] | [ResearchGate]

  7. [J244] Y. Zhang, Z. Hu, Y. Chen, Y. Yu, J. Jin, Q. Peng, X. Xu, " Insights into scratching force in axial ultrasonic vibration-assisted single grain scratching ", Journal of Manufacturing Processes ,(2024), 211,150 | [DOI: https://doi.org/10.1016/j.jmapro.2024.01.005 ] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  8. [J243] Y. Liu, M. Wang, Q. Liu, J. Jin, Q. Peng, Y. Zong, " Microstructure evolution in 439 stainless steels under tensile: phase field simulation and experiment ", Modelling and Simulation in Materials Science and Engineering,(2024), 32, 035004. | [DOI: https://doi.org/10.1088/1361-651X/ad2187 ] | [ online] | [local PDF] | [ResearchGate]

  9. [J242] H. Pang, H. Yu, W. Li, L. Chen, P. Qiu, Q. Peng, X. Chen, " High-order phonon anharmonicity in Yb-filled skutterudites ", Physical Review B,(2024), 109, 045201. | [DOI: https://doi.org/10.1103/PhysRevB.109.045201 ] | [ online] | [local PDF] | [ResearchGate]

  10. [J241] Q. Peng, X. Ma, X. Yang, X. Yuan, X. Chen, " Thermoelectric properties of Mg3(Bi Sb)2 under finite temperatures and pressures: A first-principles study ", Nanomaterials,(2024), 14, 84. | [DOI: https://doi.org/10.3390/nano14010084 ] | [ online] | [local PDF] | [ResearchGate]

  11. [J240] H. Huang, Q. Peng, X. Tang, " Superior hydrogen permeation resistance via Ni_graphene nanocomposites: Insights from atomistic simulations ", Journal of Materials Research and Technology,(2024), 28, 2086, | [DOI: https://doi.org/10.1016/j.jmrt.2023.12.178 ] | [ online] | [local PDF] | [ResearchGate]

    2023(37)



  12. [J239] J. Li, M. Han, S. Zhao, T. Li, T. Yu, Y. Zhang, H. Tang, Q. Peng*, " Mechanics and Crack Analysis of Irida Graphene Bilayer Composite: A Molecular Dynamics Study ", Journal of Composite Science,(2023), 7, 490, | [DOI: https://doi.org/10.3390/jcs7120490 ] | [ online] | [local PDF] | [ResearchGate]

  13. [J238] Q. Peng*, X. Yuan, S. Zhao, X. Chen, " Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study ", Nanomaterials,(2023), 13, 2938, | [DOI: https://doi.org/10.3390/nano13222938 ] | [ online] | [local PDF] | [ResearchGate]

  14. [J237] L. Xie, X. Cai, S. Zhao, Y. Ni, Y. Lan, H. Zhu, Y. Chen, J. Yang, F. Gao, Y. Wei, W. Wang, Q. Peng*, " Review on the research progress of three-dimensional honeycomb carbon: properties and applications ", SCIENTIA SINICA Physica, Mechanica & Astronomica,(2023), accepted Nov 4th, 2023 | [DOI: https://doi.org/10.1360/SSPMA-2023-0294] | [ online] | [ResearchGate]

  15. [J236] J. Yin, Y. Zhang, Y. You, Z. Wang, J. Zhao, Q. Peng, " Theoretical Exploration of Properties of Iron-silicon Interface Constructed by Depositing Fe on Si(111)-(7×7) ", Molecules,(2023), 28,7181 | [DOI: https://doi.org/10.3390/molecules28207181] | [ online] | [local PDF] | [ResearchGate]

  16. [J235] J. Shi, B. Li, L. Li, Y. Liu, Q. Peng, L. Liang, S. Jin, G. Lu, " Atomistic insights into the influence of hydrogen on crack propagation in tungsten ", Fusion Engineering and Design,(2023), 197,114030. | [DOI: https://doi.org/10.1016/j.fusengdes.2023.114030] | [ online] | [local PDF] | [ResearchGate]


  17. [J234] Y. Zhou, T. Shi, J. Li, L. Wu, Q. Peng*, C. Lu, " Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation ", International Journal of Plasticity,(2023), 171,103768. | [DOI: https://doi.org/10.1016/j.ijplas.2023.103768] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  18. [J233] L. Xie, G. Wu, P. K. Liaw, W. Wang, D. Li, Q. Peng*, J. Zhang, Y. Zhang, " Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations ", Computational Materials Science,(2024), 231, 112538, | [DOI: https://doi.org/10.1016/j.commatsci.2023.112538] | [ online] | [local PDF] | [ResearchGate]

  19. [J232] P. Wang, Q. Peng, M. Cai, J. Li, Z. Liu, G. Wang, " Unveiling of Incubation and Absorption-enhanced Effects Occurring during Multi-shot Femtosecond Laser Ablation of Aluminum and Steel Surfaces ", Nanotechnology,(2023), 35, 015401. | [DOI: https://doi.org/10.1088/1361-6528/acfe82] | [ online] | [local PDF] | [ResearchGate]

  20. [J231] L. Xie, G. Wu, Q. Peng*, Y. Zhang, J. Liu, D. Li, W. Wang, " An atomistic study on temperature and grain-size effects on mechanical properties of polycrystal CoCrFeNi high-entropy alloys ", Materials Today Communications,(2023), 37, 107264. | [DOI: https://doi.org/10.1016/j.mtcomm.2023.107264] | [ online] | [local PDF] | [ResearchGate]

  21. [J230] Q. Peng*, X. Ma, X. Yang, S. Zhao, X. Yuan, X. Chen, " Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations ", Materials,(2023), 16, 6482. | [DOI: https://doi.org/10.3390/ma16196482 ] | [ online] | [local PDF] | [ResearchGate]

  22. [J229] S. Tang, L. Li, H. Yan, J. Jin, Q. Peng*, M. Cai, J. Li, Z. Liu, G. Wang, " Hydrogen trapping in vanadium carbide alloyed with transition metals ", Nuclear Materials and Energy,(2023), 36, 101504. | [DOI: https://doi.org/10.1016/j.nme.2023.101504 ] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  23. [J228] C. Yang, B. Wu, W. Deng, S. Li, J. Jin, Q. Peng*, " Assessment of the interatomic potentials of beryllium for mechanical properties ", Crystals,(2023), 13, 1330. | [DOI: https://doi.org/10.3390/cryst13091330 ] | [ online] | [local PDF] | [ResearchGate]

  24. [J227] Y. Tan, X. Tao, Y. Ouyang, Q. Peng*, " Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida- Graphene from first-principles calculations ", International Journal of Hydrogen Energy,(2024), 50, Part D, 738-748. | [DOI: https://doi.org/10.1016/j.ijhydene.2023.08.115 ] | [ online] | [local PDF] | [ResearchGate] | [iMech news ] | [news local pdf]

  25. [J226] W. Wang, W. Ye, K. Huang, L. Xie, Q. Peng, F. Zhao, H. Li, " Impact-resistance mechanism of gradient ceramic/high entropy alloy composite structure ", Mechanics of Advanced Materials and Structures,(2023), published on line, . | [DOI: https://doi.org/10.1080/15376494.2023.2239814 ] | [ online] | [local PDF] | [ResearchGate]

  26. [J225] T. Yu, J. Li, M. Han, Y. Zhang, H. Li, Q. Peng*, H. Tang, " Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation ", Nanomaterials,(2023), 13, 1936. | [DOI: https://doi.org/10.3390/nano13131936 ] | [ online] | [local PDF] | [ResearchGate]

  27. [J224] J. Yin, S. Wang, D. Xu, Y. You, X. Liu, Q. Peng, " Surface Modification of Fe5c2 by Binding Silica-Based Ligand: A Theoretical Explanation of Enhanced C2 Oxygenate Selectivity ", Molecular Catalysis,(2023), 547 , 113333. | [DOI: https://doi.org/10.1016/j.mcat.2023.113333 ] | [ online] | [local PDF] | [ResearchGate]

  28. [J223] L. Xie, G. Wu, Q. Peng, W. Wang, " Molecular dynamics simulation on the dissolution and diffusion characteristics of FeCrAl alloy in liquid LBE ", Annals of Nuclear Energy,(2023), 192 , 109983 | [DOI: https://doi.org/10.1016/j.anucene.2023.109983 ] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  29. [J222] X. Yuan, H. Huang; Y. Zhong, B. Cai, Z. Liu, Q. Peng *, " The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study ", Materials,(2023), 16, 4296 | [DOI: https://doi.org/10.3390/ma16124296 ] | [ online] | [local PDF] | [ResearchGate]

  30. [J221] D. Seifu, Q. Peng *, K. Sze, J. Hou, F. Gao, Y. Lan, " Electromagnetic Radiation Effects on MgO-Based Magnetic Tunnel Junctions: A Review ", Molecules,(2023), 28, 4151 | [DOI: https://doi.org/10.3390/molecules28104151 ] | [ online] | [local PDF] | [ResearchGate]

  31. [J220] Q. Peng *, X. Yuan, S. Zhao, Y. Zhou, X. Wen, X. Chen, " Active-learning search for unitcell structures: a case study on Mg3Bi2-xSbx ", Computational Materials Science,(2023), 226, 112260. | [DOI: https://doi.org/10.1016/j.commatsci.2023.112260 ] | [ online] | [local PDF] | [ResearchGate] | [iMech news ]

  32. [J219] R. Li, L. Guo Y. Liu, Q. Xu, Q. Peng *, " Irradiation resistance of CoCrCuFeNi high entropy alloy under successive bombardment ", Acta Metallurgica Sinica (English Letters),(2023), 36, 1482-1492 | [DOI: https://doi.org/10.1007/s40195-023-01577-w ] | [ online] | [local PDF] | [ResearchGate]

  33. [J218] Q. Peng, Z. Ma, S. Cai, S. Zhao, X. Chen, Q. Cao, " Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth ", Nanomaterials,(2023), 13, 1382. | [DOI: https://doi.org/10.3390/nano13081382 ] | [ online] | [local PDF] | [ResearchGate]

  34. [J217] R. Li, Y. Li, Y. Liu, Q. Peng *, " The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy ", Computational Materials Science,(2023), 225, 112185. | [DOI: https://doi.org/10.1016/j.commatsci.2023.112185 ] | [ online] | [local PDF] | [ResearchGate]

  35. [J216] T. Yu, J. Li, Z. Yang, Z. Yang, H. Li, Q. Peng ,H. Tang, " Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis ", Crystals,(2023), 13, 584. | [DOI: https://doi.org/10.3390/cryst13040584] | [ online] | [local PDF] | [ResearchGate]

  36. [J215] H. Pang, H. Yu, W. Li, L. Chen, P. Qiu, Q. Peng ,X. Chen, " Topological states of thermoelectric Yb-filled skutterudites ", Physical Review B,(2023), 107, 125202. | [DOI: https://doi.org/10.1103/PhysRevB.107.125202] | [ online] | [local PDF] | [ResearchGate]

  37. [J214] H. Huang, L. Ma, T. Liu, H. Li, Q. Peng , " Atomistic simulations of defect clustering evolution in heavily irradiated Ti35 alloy ", Vacuum,(2023), 211, 111952 | [DOI: https://doi.org/10.1016/j.vacuum.2023.111952] | [ online] | [local PDF] | [ResearchGate]

  38. [J213] P. Qi, H. Zhu, F. Borodich, Q. Peng , " A Review of the Mechanical Properties of Graphene Aerogel Materials: Experimental Measurements and Computer Simulations ", Materials,(2023), 16, 1800 | [DOI: https://doi.org/10.3390/ma16051800] | [ online] | [open PDF] | [local PDF] | [ResearchGate]

  39. [J212] X. Yuan, Y. Zhou, Q. Peng *, Y. Yang, Y. Li, X. Wen, " Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials ", npj Computational Materials,(2023), 9, 12. | [DOI: https://doi.org/10.1038/s41524-023-00967-z] | [ online] | [open PDF] | [local PDF] | [ResearchGate] | [CAS news] | [iMech news ] | ( IF=12.3 ) | ( cQ1 )

  40. [J211] T. Shi, S. Lyu, Z. Su, Y. Wang, X. Qiu, D. Sun, Y. Xin, W. Li, J. Cao, Q. Peng , Y. Li, C. Lu, " Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: a first-principles study ", Journal of Applied Physics,(2023), 133, 0128657 | [DOI: https://doi.org/10.1063/5.0128657] | [ online] | [local PDF] | [ResearchGate]

  41. [J210] H. Huang, Y. Zhong, B. Cai, J. Wang, Z. Liu, Q. Peng *, " Size- and Temperature-Dependent Thermal Transport Across a Cu/Diamond Interface: Non-Equilibrium Molecular Dynamics Simulations ", Surfaces and Interfaces,(2023), 37, 102736. | [DOI: https://doi.org/10.1016/j.surfin.2023.102736] | [ online] | [local PDF] | [ResearchGate]

  42. [J209] G. Shen, L. Li, S. Tang, J. Jin, X. Chen, Q. Peng *, " Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study, ", Crystals,(2023), 13, 224 | [DOI: https://doi.org/10.3390/cryst13020224] | [ online] | [local PDF] | [ResearchGate]

  43. [J208] H. Huang, X. Yuan, X. Ge, Q. Peng, " Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni/Graphene Interface: Molecular Dynamics Simulations ", Crystals,(2023), 13, 198 | [DOI: https://doi.org/10.3390/cryst13020198] | [ online] | [local PDF] | [ResearchGate]

  44. [J207] T. Shi, X. Qiu, Y. Zhou, S. Lyu, J. Li, D. Sun, Q. Peng ,Y. Xin, C. Lu, " Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5 ", Journal of Materials Science & Technology,(2023), 146 , 61-71. | [DOI: https://doi.org/10.1016/j.jmst.2022.11.008] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  45. [J206] M. Song, J. Jin, L. Wang, S. Li, H. Wang, S. Tang, Q. Peng, *, " Interfacial characteristics of graphene-reinforced iron composites: a molecular dynamics study ", Crystals,(2023), 13, 27. | [DOI: https://doi.org/10.3390/cryst13010027 ] | [ online] | [local PDF] | [ResearchGate]


  46. [J205] C. Ye, Q. Peng, *, " Mechanical Stabilities and Properties of Graphene-like 2D III-Nitrides: a review ", Crystals,(2023), 13, 12. | [DOI: https://doi.org/10.3390/cryst13010012] | [ online] | [local PDF] | [ResearchGate]

  47. [J204] W. Geng, J. Lin, V. Wang, Q. Gu, Q. Peng, T. Ohno, J. Nara , " Displacement Vorticity as Origin of Moiré Potentials in Twisted WSe2/MoSe2 Bilayers ", Matter,(2023), 6,1-13. | [DOI: 10.1016/j.matt.2022.11.014] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  48. [J203] S. Zhao, X. Zhang, Y. Ni, Q. Peng *, Y. Wei, *, " Anisotropic mechanical response of a 2D covalently bound fullerene lattice ", Carbon,(2023), 202, 118-124. | [DOI: 10.1016/j.carbon.2022.11.005] | [ online] | [local PDF] | [ResearchGate]

    2022(33)



  49. [J202] R. Li, B. An, J. Liu, Q. Peng, *, " Modulating directional movement of graphene nanoflake using a channel ", Crystals,(2022), 12,1830. | [https://doi.org/10.3390/cryst12121830] | [ online] | [local PDF] | [ResearchGate]

  50. [J201] M. Wang, Y. Xu, J. Hu, F. Fang, J. Jin, T. Jia, Q. Peng, " Phase Field Simulation on the Effect of Second-phase Particles on Abnormal Growth of Goss Grains in Fe-3%Si Steels ", Nanomaterials,(2022), 12,4148. | [DOI: 10.3390/nano12234148] | [ online] | [local PDF] | [ResearchGate]

  51. [J200] Q. Peng *, S. Zhao, X. Yuan, X. Chen, " Elasticity of Mg3Bi2-xSbx ", Materials,(2022), 15, 7161. | [DOI: 10.3390/ma15207161] | [ online] | [local PDF] | [ResearchGate]

  52. [J199] Q. Peng *, " First-principles insights on the formation mechanism of in-nermost layers of solid electrolyte interphases on carbon anodes for lithium-ion batteries ", Nanomaterials,(2022), 12, 3654. | [DOI: 10.3390/nano12203654] | [ online] | [local PDF] | [ResearchGate]

  53. [J198] B. Zhang, R. Li, Q. Peng * , " Controlling CNT-Based Nanorotors via Hydroxyl Groups ", Nanomaterials,(2022), 12, 3363. | [DOI: 10.3390/nano12193363] | [ online] | [local PDF] | [ResearchGate]

  54. [J197] M. Umar, C. C. Nnadiekwe, M. Haroon, I. Abdulazeez, K. Alhooshani, A. A. Al-Saadi, Q. Peng * , " A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery ", Nanomaterials,(2022), 12, 1280. | [DOI: 10.3390/nano12081280] | [ online] | [local PDF] | [ResearchGate]

  55. [J196] S. Tang, L. Li, Q. Peng *, H. Yan, M. Cai, J. Li, Z. Liu, G. Wang, " Correction: First-principles insights into the hydrogen trapping in interstitial-vacancy complexes in vanadium carbide ", Physical Chemistry Chemical Physics,(2022), 24, 20400. | [DOI: 10.1039/D2CP90165J] | [ online] | [local PDF] | [ResearchGate]

  56. [J195] Y. Li, J. Du, P. Yu, R. Li, S. Shinzato, Q. Peng *, S. Ogata " Chemical Ordering Effect on the Radiation Resistance of a Conicrfemn High-Entropy Alloy ", Computational Materials Science,(2022), 214, 111764. | [DOI: 10.1016/j.commatsci.2022.111764] | [ online] | [local PDF] | [ResearchGate]

  57. [J194] S. Tang, L. Li, Q. Peng *, H. Yan, M. Cai, J. Li, Z. Liu, G. Wang, " First-principles insights into the hydrogen trapping in interstitial-vacancy complexes in vanadium carbide ", Physical Chemistry Chemical Physics,(2022), 24, 20400. | [DOI: 10.1039/D2CP02425J] | [ online] | [local PDF] | [ResearchGate]

  58. [J193] K. Lin, M. Zeng, H. Chen, X. Tao, Y. Ouyang, Q. Peng, " Dynamic Strength, Reinforcing Mechanism and Damage of Ceramic Metal Composites ", International Journal of Mechanical Sciences,(2022), 231, 107580. | [DOI: 10.1016/j.ijmecsci.2022.107580] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  59. [J192] J. Liu, C. Wu, Y. Xie, X. Yan, Q. Peng *, Y. Chen, " Concurrence of auxetic effect and topological phase transition in 2D phosphorous nitride ", Applied Physics Letters,(2022), 121, 063101. | [DOI: 10.1063/5.0096247] | [ online] | [local PDF] | [ResearchGate]

  60. [J191] C. Liu, T. Shi, Q. Peng, F. Gao, Y. Li, " Physical properties and radiation tolerance of high-entropy pyrochlores Gd2(Ti0.25Zr0.25Sn0.25Hf0.25)2O7 and individual pyrochlores Gd2X2O7 (X= Ti, Zr, Sn, Hf) from first principles calculations ", Scripta Materialia,(2022), 220, 114898. | [DOI: https://doi.org/10.1016/j.scriptamat.2022.114898] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  61. [J190] H. Yu, L. Chen, H. Pang, P. Qiu, Q. Peng * ,X. Chen, " Temperature-dependent phonon anharmonicity and thermal transport in CuInTe2 ", Physical Review B,(2022), 105, 245204. | [DOI: 10.1103/PhysRevB.105.245204] | [ online] | [local PDF] | [ResearchGate]

  62. [J189] S. Tang, J. Liu, L. Li, X. Wen, Q. Peng * ,Z. Liu, G. Wang, " First principle calculation of structure and stability of ¿-Fe/V4C3 interface in vanadium microalloyed steel ", Journal of Materials Engineering,(2022), 50, 172--177. | [DOI: 10.11868/j.issn.1001-4381.2021.0000278] | [ online] | [local PDF] | [ResearchGate]

  63. [J188] Z. Dong, Y. Zhou, X. Chem, W. Li, Z. Luo, G. Zhong, Q. Peng * , X. Wu, X. Chen, " Effect of low-frequency optical phonons on the thermal conductivity of 2H-molybdenum disulfide ", Physical Review B,(2022), 105,184301. | [DOI: 10.1103/PhysRevB.105.184301] | [ online] | [local PDF] | [ResearchGate]

  64. [J187] C. Ye, Q. Chang, P. Lei, W. Dong, Q. Peng * , " Microstructure evolution in Si+ ion irradiated and annealed Ti3SiC2 MAX phase ", Journal of the American Ceramic Society,(2022), 105, 5921-5928. | [DOI: 10.1111/jace.18510] | [ online] | [local PDF] | [ResearchGate]

  65. [J186] H. Pang, L. Chen, H. Yu, P. Qiu, G. Zhong, Q. Peng , X. Chen, "Hybridization driven strong anharmonicity in Yb-filled skutterudite ", Physical Review B ,(2022), 105, 094115. | [DOI: 10.1103/PhysRevB.105.094115 ] | [ online] | [local PDF] | [ResearchGate]

  66. [J185] Z. Hu, Y. Chen, Z. Lai, Y. Yu, X. Xu, Q. Peng , L. Zhang, "Coupling of Double Grains Enforces the Grinding Process in Vibration-assisted Scratch: Insights from Molecular Dynamics ", Journal of Materials Processing Technology ,(2022), 304, 117551. | [DOI: 10.1016/j.jmatprotec.2022.117551 ] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  67. [J184] S. Tan, Z. Su, J. Li, C. Liu, J. Yang, X. He, D. Yun, Q. Peng * , C. Lu, "Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion ", Acta Materialia,(2022), 229, 117806. | [DOI: 10.1016/j.actamat.2022.117806] | [ online] | [local PDF] | [ResearchGate] | [iMech news ] | ( IF=9.4 ) | ( cQ1 )

  68. [J183] Y. Jin, H. Huang, Y. Zhong, X. Yuan, H Li, D. Lou, K. Xie, Z. Liu, B. Cai, Q. Peng , "Role of interface on irradiation damage of Cu-diamond composites using classical molecular dynamics simulations ", Ceramics International,(2022), 48,16813--16824. | [DOI: 10.1016/j.ceramint.2022.02.232] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  69. [J182] T. Wavrunek, Q. Peng * , N. Abu-Zahra, "Mechanical Properties and Buckling in Kagome Graphene: A Molecular Dynamics Study ", Crystals,(2022), 12, 292. | [DOI: 10.3390/cryst12020292 ] | [ online] | [local PDF] | [ResearchGate]

  70. [J181] X. Li, Y. Lu, Q. Peng , Y. Liu, K. Yang, C. Xu, Y. Li, F. Gao. C. Liu, "Ab initio investigation of properties and mobility of helium defects in La2Sn2O7 pyrochlore ", Nuclear Materials and Energy,(2022), 30,101135. | [DOI: 10.1016/j.nme.2022.101135 ] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  71. [J180] J. Cao, J. Jin, S. Li, M. Wang, S. Tang, Q. Peng ,Y. Zong, "Effect of Microstructure on the Onset Strain and Rate per Strain of Deformation-Induced Martensite Transformation in Q&P Steel by Modeling ", Materials,(2022), 15,952. | [DOI: 10.3390/ma15030952 ] | [ online] | [local PDF] | [ResearchGate]

  72. [J179] H. Almousa, Q. Peng ,A. Alsayoud, "A Molecular Dynamics study of the stability and mechanical properties of a Nano-engineered Fuzzy Carbon Fiber Composite ", Journal of Composites Science,(2022), 6,54. | [DOI: 10.3390/jcs6020054] | [ online] | [local PDF] | [ResearchGate]

  73. [J178] Y. Chen, Z. Hu, Y. Yu, Z. Lai, J. Zhu, X. Xu, Q. Peng *, "Processing and machining mechanism of ultrasonic vibration-assisted grinding on sapphire ", Materials Science in Semiconductor Processing,(2022), 142,106470. | [DOI: 10.1016/j.mssp.2022.106470 ] | [ online] | [local PDF] | [ResearchGate]

  74. [J177] H. Yan, X. Xu, P. Li, P. He, Q. Peng *, C. Ding, "Aluminum Doping Effect on Surface Structure of Silver Ultrathin Films ", Materials,(2022), 15,648. | [DOI: 10.3390/ma15020648 ] | [ online] | [local PDF] | [ResearchGate]

  75. [J176] Y. Liu, R. Li, Q. Peng *, "The preexisting edge dislocations as recombination center of point defects enhancing irradiation tolerance in CoCrCuFeNi high-entropy ", Materialia,(2022), 21,101307. | [DOI: 10.1016/j.mtla.2021.101307 ] | [ online] | [local PDF] | [ResearchGate]

  76. [J175] F. Gao, Q. Peng, D. Huang, "Abnormal Radiation Resistance via Direct-Amorphization-Induced Defect Recovery in HgTe ", Applied Physics Letters,(2022), 120, 012101. | [DOI: 10.1063/5.0072285 ] | [ online] | [local PDF] | [ResearchGate]


  77. [J174] L. Qian, H. Bao, Y. Liu, R. Li, Q. Peng *, "The atomistic insights of chemical complexity effect on irradiation resistance of high entropy alloys ", Material Advances,(2022), 3,1680--1686. | [DOI: 10.1039/D1MA01184G ] | [ online] | [local PDF] | [ResearchGate]


  78. [J173] Z. Sun, J. Zhang, G. Xin, L. Xie, L. Yang Q. Peng *, "Tensile Mechanical Properties of CoCrFeNiTiAl High Entropy Alloy via Molecular Dynamics Simulations ", Intermetallics,(2022), 142,107444. | [DOI: 10.1016/j.intermet.2021.107444 ] | [ online] | [local PDF] | [ResearchGate]


  79. [J172] Y.S. Wudil, Q. Peng, A.Q. Alsayoud, M.A. Gondal, "Hydrostatic Pressure-tuning of thermoelectric properties of CsSnI3 perovskite by first-principles calculations ", Computational Mateirals Science,(2022), 201,110917. | [DOI: 10.1016/j.commatsci.2021.110917] | [ online] | [local PDF] | [ResearchGate]


  80. [J171] I. Abdular, Q. Peng *, O. S. AlHamouz, M. M. Khaled, A. A. Al-Saadi "Evaluation of the inhibition performance of piperazine-based polyurea towards mild steel corrosion:The role of keto-enol tautomerization ", Jounral of Molecular Structure,(2022), 1248,131485. | [DOI:10.1016/j.molstruc.2021.131485] | [ online] | [local PDF] | [ResearchGate]


  81. [J170] Y. Liu, K. Lu, X. Liu, J. Liu, W. Guo, W. Chen, Q. Peng , Y. Song, Y. Yang, Y. Li and X. Wen, "C2 weakens turn over frequency during melting of FexCy: insights from reactive MD simulations Check for updates ", New Journal of Chemistry,(2022), 46, 282-293 | [DOI: 10.1039/D1NJ05114H] | [ online] | [local PDF] | [ResearchGate]



    2021(27)



  82. [J169] I. Abdulazeez, B. Salhi, N. Baig , Q. Peng *, "The Role of Sulphonic and Phosphoric Pendant Groups on the Diffusion of Monovalent ions in Polyelectrolyte Membranes: A molecular dynamics study ", Membranes,(2021), 11,940. | [DOI:10.3390/membranes11120940] | [ online] | [local PDF] | [ResearchGate]

  83. [J168] C. Liu, Y. Lu, Q. Peng, C. Xu, K. Yang, X. Li, D. Su, Y. Li, F. Gao, "The effect of Sr doping on the structural, mechanical, electronic properties and radiation tolerance of MgAl2O4 spinel : a first-principles study ", Journal of Alloys and Compounds,(2021), 889,161614. | [DOI:10.1016/j.jallcom.2021.161614] | [ online] | [local PDF] | [ResearchGate]

  84. [J167] I. I. Alahmed, S. Altanany, I. Abdulazee, H. Shoaib, A. Alsayoud, A. Abbout, Q. Peng *, "The Crack angle of 60Â is the most vulnerable crack-front in graphene revealed via MD simulations ", Crystals,(2021), 11,1355. | [DOI:10.3390/cryst11111355] | [ online] | [local PDF] | [ResearchGate]


  85. [J166] M. Younas, T.A. Kandiel, A. Rinaldi, Q. Peng *, A. Al-Saadi, "Ambient-environment Processed Perovskite Solar Cells: a Review ", Materials Today Physics,(2021), 21,100557. | [DOI: 10.1016/j.mtphys.2021.100557 ] | [ online] | [local PDF] | [ResearchGate] | ( IF=11.021 )

  86. [J165] H. Shoaib, Q. Peng *, A.Q. Alsayoud, "Atomic Insights into Fracture characteristics of Twisted Tri-layer Graphene ", Crystals,(2021), 11,1202. | [DOI:10.3390/cryst11101202] | [ online] | [local PDF] | [ResearchGate]

  87. [J164] P. Wang, Q. Cao, Y. Lan, H. Zhu, S. Liu, Q. Peng *, "Nanostructuring enforced sandwich-tubular CNT-Cu interconnects ", Composite Structures,(2021), 278,114705. | [DOI:10.1016/j.compstruct.2021.114705] | [ online] | [local PDF] | [ResearchGate]

  88. [J163] K. Lu, D. Luo, Y. He, C. Huo, Y. Zhou, W. Guo, Q. Peng *, Y. Yang, Y. Li, X. Wen "Sintering enhances turn-over frequency of nanoparticles: a case study of FexCy catalyst using reactive MD simulations ", Applied Surface Science,(2021), 570,151018. | [DOI:10.1016/j.apsusc.2021.151018] | [ online] | [local PDF] | [ResearchGate] | ( IF=6.707 )

  89. [J162] X. Tao, H. Chen, Y. Zhou, Q. Peng, Y. Ouyang, "The formation energy and interaction energy of point defects in ZrC ", Journal of Nuclear Materials,(2021), 557,153235. | [DOI:10.1016/j.jnucmat.2021.153235] | [ online] | [local PDF] | [ResearchGate] | ( cQ1 )

  90. [J161] T. Yang, Y. He, X. Liu, X. Liu, Q. Peng, N. Li, and J. Liu, "Mapping Surface Morphology and Phase Evolution of Iron Sulfide Nanoparticles ", CrystEngComm,(2021), 23,5645--5654. | [DOI:10.1039/D1CE00800E] | [ online] | [local PDF] | [ResearchGate]

  91. [J160] G. Yang, M. Xiong, Y. Zhou, X. Tao, Q. Peng, Y. Ouyang, "The effects of temperature and pressure on the physical properties and stabilities of point defects and defect complexes in B1-ZrC ", Computational Materials Science,(2021), 198,110694. | [DOI:10.1016/j.commatsci.2021.110694] | [ online] | [local PDF] | [ResearchGate]

  92. [J159] R. Li, J. Liu, X. Zheng, Q. Peng *, "Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors ", Current Applied Physics,(2021), 29,59--65. | [DOI:10.1016/j.cap.2021.06.005] | [ online] | [local PDF] | [ResearchGate]

  93. [J158] Y. Lu, Q. Peng *, C. Liu, "Ab initio investigation of helium mobility in La2Zr2O7 pyrochlore ", Crystals,(2021), 11,667. | [DOI:10.3390/cryst11060667] | [ online] | [local PDF] | [ResearchGate]

  94. [J157] Q. Qin, X. Liu, H. Wang, T. Sun, F. Chu, L. Xie, P. Brault, Q. Peng *, "Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations ", Nanotechnologys,(2021), 32,375705. | [DOI:10.1088/1361-6528/ac03d8] | [ online] | [local PDF] | [ResearchGate]

  95. [J156] C. He, G. Pan, L. Xie, Q. Peng *, "Enhancement of diffusion assisted bonding of the bimetal composite of austenitic/ferric steels via intrinsic interlayers ", Materials,(2021), 14 ,2416. | [DOI:10.3390/ma14092416] | [ online] | [local PDF] | [ResearchGate]

  96. [J155] P. Wang, Q. Cao, S. Liu, Q. Peng, "Surface Strengthening of Stainless Steels by Nondestructive Laser Peening ", Materials & Design,(2021), 205, 109754. | [DOI:10.1016/j.matdes.2021.109754] | [ online] | [open access] | [local PDF] | [ResearchGate] | ( IF=6.289 )

  97. [J154] P. Wang, Q. Cao, S. Liu, Q. Peng, *, "Fragility under shocking: Molecular dynamics insights on defect evolutions in tungsten lattice ", Tungsten,(2021), 3, 234--242. | [DOI:10.1007/s42864-021-00087-5] | [ online] | [local PDF] | [ResearchGate]

  98. [J153] C Nnadiekwe, I. Abdulazeez, M. Haroon Q. Peng *, A. Jalilov, A. Al-Saadi, "Impact of polypyrrole functionalization on the anodic performance of boron nitride nanosheets: insights from first-principles calculations ", Froniers in Chemistry,(2021), 9, 670833. | [DOI:10.3389/fchem.2021.670833] | [ online] | [local PDF] | [ResearchGate] | ( IF=4.0 )

  99. [J152] Y. Chen, Z. Hu, J. Jin, L. Li, Y. Yu, Q. Peng *, X. Xu, "Molecular dynamic simulations of scratching characteristics in vibration-assisted nano-scratch of single-crystal silicon ", Applied Surface Science,(2021), 551,149451. | [DOI:10.1016/j.apsusc.2021.149451] | [ online] | [local PDF] | [ResearchGate] | ( IF=6.707 )

  100. [J151] Q. Peng *, "Performance of SCAN meta-GGA functionals on nonlinear mechanics of Graphene-like g-SiC ", Crystals,(2021), 11,120. | [DOI:10.3390/cryst11020120] | [ online] | [local PDF] | [ResearchGate]

  101. [J150] Z. Sun, J. Zhang, H. Wang, G. Pan, X. Lu, Q. Peng *, "Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene ", Modelling and Simulation in Materials Science and Engineering,(2021), 29,045003. | [DOI:10.1088/1361-651X/abebcc ] | [ online] | [local PDF] | [ResearchGate]

  102. [J149] Q. Peng *, S. Peng, Q. Cao, "Ultrahigh ballistic resistance of twisted bilayer graphene ", Crystals,(2021), 11,206. | [DOI: 10.3390/cryst11020206] | [ online] | [local PDF] | [ResearchGate]

  103. [J148] Y. Bai, J. Liu, P. Ren, W. Guo, T. Wang, W. Chen, X. Liu, Q. Peng, Y. Song, Y. Yang, Y. Li, X. Wen, "Oxygen Adsorption-Induced Morphological Evolution of Hägg Iron Carbide at High Oxygen Chemical Potentials ", The Journal of Physical Chemistry C,(2021), 125,3055--3065. | [DOI: 10.1021/acs.jpcc.0c10822] | [ online] | [local PDF] | [ResearchGate]

  104. [J147] L. Wang, J. Jin, P. Yang, S. Li, S. Tang, Y. Zong, Q. Peng *, "Effect of interfacial bonding on dislocation strengthening in graphene nanosheet reinforced iron composite: a molecular dynamics study ", Computational Materials Science,(2021), 191,110309. | [DOI:10.1016/j.commatsci.2021.110309] | [ online] | [local PDF] | [ResearchGate]

  105. [J146] Z. Tian, H. Yan, Q. Peng *, L. Guo, S. Zhou, C. Ding, P. Li, Q. Luo , "Atomistic Insights into Aluminum Doping Effect on Surface Roughness of Deposited Ultra-thin Silver Films ", Nanomaterials,(2021), 11,158. | [DOI:10.3390/nano11010158] | [ online] | [ResearchGate] | [local PDF]

  106. [J145] H. Huang, X. Tang, K. Xie, Q. Peng , "Enhanced self-healing of irradiation defects near a Ni-graphene interface by damaged graphene: Insights from atomistic modeling ", Journal of Physics and Chemistry of Solids,(2021), 151, 109909. | [DOI: 10.1016/j.jpcs.2020.109909] | [ online] | [local PDF]

  107. [J144] P. Wang, Q. Cao, H. Wang, S. Liu, Y. Chen, Q. Peng *, "CNT-sandwiched copper composites as super thermal conductors for heat management ", Physica E: Low-dimensional Systems and Nanostructures,(2021), 128, 114557. | [DOI: 10.1016/j.physe.2020.114557] | [ online] | [ResearchGate] | [local PDF]

  108. [J143] J. Liu, T. Yang, Q. Peng *, Y. Yang, Y. Li, X. Wen, "Theoretical Exploration of the Interaction between Hydrogen and Pyrite-type FeS2 Surfaces ", Applied Surface Science,(2021), 537,147900. | [DOI: 10.1016/j.apsusc.2020.147900] | [ online] | [local PDF] | [ResearchGate] | ( IF=6.707 )


    2020(17)


  109. [J142] Q. Peng *, B. Deng, M Utz, "Reduced Plastic Dilatancy in Polymer Glasses ", Macromolecular Theory and Simulations,(2020), 20,2000063. | [DOI: 10.1002/mats.202000063] | [online] | [local PDF] | [ResearchGate]

  110. [J141] Q. Peng *, "High-order Nonlinear Mechanical Properties of g-SiC ", Mechanics of Materials,(2020), 148, 103473. | [DOI: 10.1016/j.mechmat.2020.103473] | [ online] | [local PDF] | [ResearchGate (preprint)]

  111. [J140] L. Jiang, Q. Peng *, P. Xiu, Y. Yan, Z. Jiao, C. Lu, T. Liu, C. Ye, R. Shu, Y. Liao, Q. Ren, F. Gao, L. Wang, "Elucidating He-H assisted cavity evolution in alpha Cr under multiple ion beam irradiation ", Scripta Materialia,(2020), 187, 291. | [DOI: 10.1016/j.scriptamat.2020.06.031] | [ online] | [local PDF] | [ResearchGate (preprint)] | ( IF=5.079 )

  112. [J139] Y. Li, R. Li, Q. Peng *, S. Ogata, "Reduction of dislocation, mean free path, and migration barriers by high entropy alloy: insights from atomistic study of irradiation damage of CoNiCrFeMn ", Nanotechnology,(2020), 31,425701. | [DOI: 10.1088/1361-6528/ab9cf5] | [ online] | [local PDF] | [ResearchGate]

  113. [J138] L. Zhang, H. Chen, X. Tao, H. Cai, J. Liu, Y. Ouyang, Q. Peng, Y. Du, "Machine learning reveals the importance of the formation enthalpy and atom-size difference in forming phases of high entropy alloys ", Materials & Design,(2020), 193, 108835. | [DOI: 10.1016/j.matdes.2020.108835 ] | [ online] | [local PDF] | [ResearchGate] | ( IF=6.289 )

  114. [J137] H. Wan, X. Liu, M. Qing, Q. Peng, Y. Zhang, S. Liu, H. Wang, X. Wen, Y. Yang, Y. Li, "Surface Structure and Morphology Evolution of Iron Borides under Dynamic Conditions: A Theoretical Study ", Applied Surface Science,(2020), 525, 146462. | [DOI: 10.1016/j.apsusc.2020.146462 ] | [ online] | [local PDF] | [ResearchGate] | ( IF=6.707 )

  115. [J136] H. Gong, Y. He, S. Liu, M. Qing, Q. Peng, C. Huo, H. Wang, Y. Yang, X. Wen, "Electronic effects of transition metal dopant Fe(100) and Fe5C2 (100) surfaces for CO activation ", Catalysis Science & Technology,(2020), 10, 2047--2056. | [DOI: 10.1039/C9CY02428J ] | [ online] | [local PDF] | [ResearchGate]

  116. [J135] Q. Qin, T. Sun, H. Wang, P. Brault, H. An, X. Lu, Q. Peng *, "Adsorption and Diffusion of Hydrogen in Carbon Honeycomb ", Nanomaterials,(2020), 10,344. | [DOI: 10.3390/nano10020344 ] | [ online] | [local PDF] | [ResearchGate]

  117. [J134] Z. Su, S. Wang, C. Lu, Q. Peng, "Relationship between the Behavior of Hydrogen and Hydrogen Bubble Nucleation in Vanadium ", Materials,(2020), 13,322. | [DOI: 10.3390/ma13020322 ] | [ online] | [local PDF] | [ResearchGate]

  118. [J133] H. Yu, G. Huang, Q. Peng, L. Chen, H. Pang, X. Qin, P. Qiu, X. Shi, L. Chen, X. Chen, "A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2", Journal of Alloys and Compounds,(2020), 822,153610. | [DOI: 10.1016/j.jallcom.2019.153610 ] | [ online] | [local PDF] | [ ResearchGate ]

  119. [J132] Y. Yang, Q. Cao, Y. Gao, S. Lei, S. Liu, Q. Peng *, "High impact resistance in graphyne ", RSC Advances,(2020), 10, 1697. | [DOI: 10.1039/c9ra09685j ] | [ online (open access)] | [local PDF] | [ ResearchGate ] <--!>

  120. [J131] L. Xie, T. Sun, C. He, J. Deng, H. Yi, X. Yang, Q. Qin, Q. Peng *, "Enhancement of toughness of SiC through compositing SiC-Al interpenetrating phase composites ", Nanotechnology,(2020), 31,135706. | [DOI: 10.1088/1361-6528/ab6468 ] | [ online] | [local PDF] | [ ResearchGate ]

  121. [J130] N. Chen, Q. Peng ,Z. Jiao, I. van Rooyen, W. Skerjanc, F. Gao, "Analytical Bond-order Potential for Silver, Palladium, Ruthenium and Iodine Bulk Diffusion in Silicon Carbide ", Journal of Physics: Condensed Matter,(2020), 32, 085702. | [DOI: 10.1088/1361-648X/ab5465] | [ online ] | [local PDF] | [ ResearchGate ]

  122. [J129] M. Xing, A. D. Pathak, S. Sanyal, Q. Peng , X. Liu, X. Wen, "Temperature-Dependent Surface Free Energy and the Wulff Shape of Iron and Iron Carbide Nanoparticles: A Molecular Dynamics Study ", Applied Surface Science,(2020), 509, 144859. | [DOI: 10.1016/j.apsusc.2019.144859] | [ online ] | [local PDF] | [ ResearchGate ] | ( IF=6.707 )

  123. [J128] P. Wang, Q. Cao, H. Wang, Y. Nie, S. Liu, Q. Peng *, "Fivefold enhancement of yield and toughness of copper nanowires via coating carbon nanotubes ", Nanotechnology,(2020), 31, 115703. | [DOI: 10.1088/1361-6528/ab5cd7 ] | [ online ] | [ Local PDF ] | [ ResearchGate ]

  124. [J127] R. Wang, X. Tao, Y. Ouyang, H. Chen, Q. Peng *, "Suggest a new approach to fabricate AlFe2B2 ", Computational Materials Science,(2020), 171, 109239. | [DOI: 10.1016/j.commatsci.2019.109239 ] | [ online ] | [local PDF] | [ ResearchGate ]

  125. [J126] M. Hu, G. Wang, G. Liu, Q. Peng, "The application of Godunov SPH in the simulation of energetic materials", International Journal of Computational Methods,(2020), 17, 1950028. | [DOI: 10.1142/S0219876219500282 ] | [ online ] | [local PDF] | [ResearchGate]


    2019(37)


  126. [J125] Q. Cao, S. Zheng, C.P. Wong, S. Liu, Q. Peng *, "Massively Engineering the Wettability of Titanium by Tuning Nanostructures and Roughness via Laser Ablation ", The Journal of Physical Chemistry C ,(2019), 123, 30382--30388. | [DOI: 10.1021/acs.jpcc.9b08580 ] | [Online ] | [local PDF] | [ ResearchGate ] | [ Featured on cover ]


  127. [J124] Q. Peng *, "Graphene Mechanics ", Crystals,(2019), 9, 636. | [DOI: 10.3390/cryst9120636 ] | [ online ] | [ Local PDF ] | [ ResearchGate ]

  128. [J123] T. Shi, Q. Peng, Z. Bai, F. Gao, J. Igor, "Proton irradiation of graphene: insights from atomistic modeling", Nanoscale,(2019), 11,20754--20765. | [DOI: 10.1039/C9NR06502D ] | [ on line] | [ Local PDF ] | [ ResearchGate ] | ( IF=6.970 )

  129. [J122] Y. Li, R. Li, Q. Peng *, "Enhanced surface bombardment resistance of the CoNiCrFeMn high entropy alloy under extreme irradiation flux", Nanotechnology,(2019), 31, 025703. | [DOI: 10.1088/1361-6528/ab473f] | [ online ] | [ Local PDF ] | [ ResearchGate ]

  130. [J121] D. Gu, X. Tao, H. Chen, W. Zhu, Y. Ouyang, Y. Du, Q. Peng *, "Highly Efficient Polarized GeS/MoSe2 Van Der Waals Heterostructure for Water Splitting under Ultraviolet to Near Infrared Light", physica status solidi (RRL) - Rapid Research Letters,(2019), 2019, 1900582. | [DOI: 10.1002/pssr.201900582 ] | [ online ] | [local PDF] | [ ResearchGate ]

  131. [J120] L. Wang, J. Jin, P. Yang, Y. Zong, Q. Peng *, "Graphene adhesion mechanics on iron substrates: insights from molecular dynamic simulations", Crystals,(2019), 9,579. | [DOI: 10.3390/cryst9110579 ] | [ online ] | [local PDF] | [ ResearchGate ]

  132. [J119] C. Liu, Y. Li, T. Shi, Q. Peng *, F. Gao, "Oxygen defects stabilize the crystal structure of MgAl2O4 spinel under irradiation", Journal of Nuclear Materials,(2019), 527, 151830. | [DOI: 10.1016/j.jnucmat.2019.151830 ] | [ online ] | [local PDF] | [ ResearchGate ]

  133. [J118] Q. Peng *, N. Chen, Z. Jiao, I. J. Van Rooyen, W. F. Skerjanc,F. Gao, "Reveal the fast and charge-insensitive lattice diffusion of silver in cubic silicon carbide via first-principles calculations", Computational Materials Science,(2019), 170, 109190. | [DOI: 10.1016/j.commatsci.2019.109190 ] | [ online ] | [local PDF] | [ ResearchGate ]

  134. [J117] M. P. Higgins, Q. Peng, L. Shao, F. Gao, "Reduction of defect generation and development of sinks at nanocluster boundary in oxide dispersion-strengthened steel", Journal of Applied Physics ,(2019), 126,084302. | [DOI: 10.1063/1.5102090 ] | [ online ] | [local PDF] | [ ResearchGate ]

  135. [J116] P. He, Q. Cao, P. Wang, H. Wang, S. Zheng, S. Lei, S. Liu, Q. Peng *, "A Grain Boundary Regulates the Friction Behaviors between Graphene and a Gold Substrate", Crystals,(2019), 9,418. | [DOI: 10.3390/cryst9080418 ] | [ online ] | [ ResearchGate ] | [local PDF]

  136. [J115] Z. Sun, B. Liu, C. He, L. Xie, Q. Peng *, "Shift of creep mechanism in Nanocrystalline NiAl alloy", Materials,(2019), 12, 2498. | [DOI: 10.3390/ma12162508 ] | [ online ] | [ ResearchGate ] | [local PDF]

  137. [J114] J. Xue, Y. Xie, Q. Peng, Y. Chen, "Thermal transports of one-dimensional ultrathin carbon structures", Nanotechnology,(2019), 30, 1218461. | [DOI: 10.1088/1361-6528/ab3ce7 ] | [ online ] | [local PDF] | [ ResearchGate ]

  138. [J113] L. Xie, T. Wang, C. He, Z. Sun, Q. Peng *, "Molecular dynamics simulation on mechanical and piezoelectric properties of boron nitride honeycomb structures", Nanomaterials,(2019), 9, 1044. | [DOI: 10.3390/nano9071044] | [ online ] | [local PDF] | [ ResearchGate ]

  139. [J112] C. Lu, T. Yang, K. Jin, G. Velisa, P. Xiu, Q. Peng, F. Gao, Y. Zhang, H. Bei, W. J. Weber, L. Wang, "Irradiation Effects of Medium-entropy Alloy NiCoCr with and without Pre-indentation", Journal of Nuclear Materials,(2019), 524,60--66. | [DOI: 10.1016/j.jnucmat.2019.06.020 ] | [ online ] | [ ResearchGate ] | [local PDF]

  140. [J111] Y.hen, S. Wang, L. Xie, P. Zhu, R. Li, Q. Peng *, "Grain Size and Hydroxyl-Coverage Dependent Tribology of Polycrystalline Graphene", Nanotechnology,(2019), 30, 385701. | [DOI: 10.1088/1361-6528/ab2a87] | [ online ] | [ResearchGate] | [local PDF]

  141. [J110] L. Chen, Q. Peng, H. Yu, H. Pang, B Jiang, L. Xu, X. Shi, L. Chen, X. Chen, "Lattice dynamics of thermoelectric palladium sulfide", Journal of Alloys and Compounds,(2019), 798, 484--492. | [DOI: 10.1016/j.jallcom.2019.05.280] | [ online ] | [local PDF] | [ResearchGate]

  142. [J109] Q. Peng *, G. Wang, G.R.Liu, S.De, "van der Waals Density Functional Theory vdW-DFq for Semihard Materials", Crystals,(2019), 9(5), 243. | [DOI: 10.3390/cryst9050243] | [ online ] | [local PDF] | [ResearchGate] := ("DFT+q" method)
    | [ >>> Howto DFT+q] | in simple words, add the following parameters in INCAR with the vdw_kernel.bindat file (put it in the same directory with INCAR) :
    GGA      = MK
    LUSE_VDW = .TRUE.
    PARAM1   = 0.1234
    PARAM2   = 1.05
    Zab_vdW  = -1.8867
    AGGAC    = 0.0000
    LASPH = .TRUE.
    


  143. [J108] H. Huang, X. Tang, F. Gao, F. Chen, G. Ge, Y. Yan, Q. Peng, "Release of Helium-Related Clusters through a Nickel-Graphene Interface: An Atomistic Study", Applied Surface Science,(2019), 487, 218--227. | [DOI: 10.1016/j.apsusc.2019.05.085] | [ online ] | [local PDF] | [ResearchGate] | ( IF=6.707 )

  144. [J107] L. Xie, T. Sun, C. He, H. An, Q. Qin, Q. Peng*, "Effect of angle, temperature and vacancy defects on mechanical properties of PSI-graphene ", Crystals,(2019), 9(5), 238. | [DOI: 10.3390/cryst9050238] | [ online ] | [local PDF] | [ResearchGate]

  145. [J106] J. Hou, B. Deng, H. Zhu, Y. Lan, Y. Shi, S. De, Li Liu, P. Chakraborty, F. Gao, Q. Peng*, "Magic Auxeticity Angle of Graphene", Carbon,(2019), 149, 350--354. | [DOI: 10.1016/j.carbon.2019.04.057] | [ online ] | [ResearchGate (Authors' version)] | [local PDF] | ( IF=7.466 )

  146. [J105] K. Lu, C. Huo, Y. He, W. Guo, Q. Peng*, Y. Yang, Y. Li, X. Wen, "The structure-activity relationship of Fe nanoparticles for CO adsorption and dissociation by reactive molecular dynamics simulations", Journal of Catalysis,(2019), 374, 150--160. | [DOI: 10.1016/j.jcat.2019.04.010 ] | [ online ] | [ResearchGate] | [local PDF] | ( IF=6.759 )

  147. [J104] Y. Ouyang, H. Chen, Y. Cao, K. Liu, X. Tao, Y. Zhou, F. Gao, Y. Du, Q. Peng*, "Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study", Journal of Materials Science,(2019), 54,10284--10296. | [DOI: 10.1007/s10853-019-03622-5 ] | [ online ] | [local PDF] | [ResearchGate]

  148. [J103] J. Liu, A. Xu, Y. Meng, Y. He, P. Ren, W. Guo, Q. Peng, Y. Yang, H. Jiao, Y. Li, X. Wen, "From predicting to correlating the bonding properties of iron sulfide phases", Computational Materials Science,(2019), 164, 99--107. | [DOI: 10.1016/j.commatsci.2019.04.001 ] | [ online ] | [local PDF] | [ResearchGate]

  149. [J102] J. Yin, Y. He, X. Liu, X. Zhou, C. Huo, W. Guo, Q. Peng, Y. Yang, H. Jiao, Y. Li, X. Wen, "Visiting CH4 formation and C1+C1 couplings to tune CH4 selectivity on Fe surfaces", Journal of Catalysis,(2019), 372, 217--225. | [DOI: 10.1016/j.jcat.2019.03.007 ] | [ online ] | [local PDF] | [ResearchGate] | ( IF=6.759 )

  150. [J101] W. Wang, C. He, L. Xie, and Q. Peng*, "The Temperature-Sensitive Anisotropic Negative Poisson's Ratio of Carbon Honeycomb", Nanomaterials,(2019), 9,487. | [DOI:https://doi.org/10.3390/nano9040487] | [ online (open access) ] | [local PDF] | [ResearchGate]

  151. [J100] A. Gaul, Q. Peng, D.J. Singh, G. Ramanath, T. Borca-Tasciuc, "Divalent doping-induced thermoelectric power factor increase in p-type Bi2Te3 via electronic structure tuning", Journal of Applied Physics,(2019), 125, 165101. | [DOI: 10.1063/1.5081438] | [ online ] | [local PDF] | [ResearchGate] | (Editor-picked Featured Article) | [ Featured on cover ]


  152. [J099] Q. Qin, H. An, C. He, X. Lu, Q. Peng*, "Anisotropic and temperature dependent mechanical properties of carbon honeycomb", Nanotechnology,(2019), 30,325704. | [DOI: 10.1088/1361-6528/ab14a1] | [ online ] | [local PDF] | [ResearchGate]

  153. [J098] G. Zhao, H. Deng, N. Tyree, M. Guy, A. Lisfi, Q. Peng, J. Yan, C. Wang, Y. Lan, "Recent Progress on Irradiation-Induced Defect Engineering of Two-Dimensional 2H-MoS2 Few Layers", Applied Sciences,(2019), 9, 678. | [DOI: 10.3390/app9040678] | [ online (open access) ] | [local PDF]

  154. [J097] L. Xie, H. An, C. He, Q. Qin, Q. Peng*, "Mechanical properties of vacancy tuned carbon honeycomb", Nanomaterials,(2019), 9, 156. | [DOI: 10.3390/nano9020156] | [ online (open access) ] | [local PDF]

  155. [J096] Q. Peng*, N. Chen, D. Huang, E. Heller, D. Cardimona, F. Gao, "First-principles assessment of the structure and stability of 15 intrinsic point defects in zinc-blende indium arsenide", Crystals,(2019), 9,48. | [DOI: 10.3390/cryst9010048] | [ online (open access) ] | [local PDF]

  156. [J095] H. Wang, Q. Cao, Q. Peng*, S. Liu, "Atomistic Study of Mechanical behaviors of Carbon Honeycombs", Nanomaterials,(2019), 9, 109. | [DOI: 10.3390/nano9010109] | [ online (open access) ] | [local PDF]

  157. [J094] S. Liu, L. Xie, Q. Peng*, R. Li, "Carbon Nanotubes Enhance the Radiation Resistance of bcc Iron Revealed by Atomistic Study", Materials,(2019), 12, 217. | [DOI: 10.3390/ma12020217] | [ online (open access) ] | [local PDF]

  158. [J093] D. Gu, X. Tao, H. Chen, Y. Ouyang, W. Zhu, Q. Peng*, Y. Du, "Strain enhanced visible-ultraviolet absorption of blue phosphorene/MoX2 (X=S,Se) heterolayers", Physica Status Solidi (RRL) - Rapid Research Letters,(2019), 13, 1800659. | [DOI: 10.1002/pssr.201800659] | [ online ] | [Researchgate PDF] | [local PDF]

  159. [J092] Y. Ouyang, Z. Meng, X. Mo, H. Chen, X. Tao, Q. Peng*, Y. Du, "Enhanced photocatalytic activity for water splitting of blue GeS and GeSe monolayers via biaxial strain", Nanoscale,(2019), 11, 2335--2342. | [DOI: 10.1039/C8NR08908F] | [ online (open access)] | [local PDF] | ( IF=6.970 )

  160. [J091] P. Wang, Q. Cao, Y. Yan, Y. Nie, S. Liu, Q. Peng*, "Graphene surface reinforcement of iron", Nanomaterials,(2019), 9, 59. | [DOI: 10.3390/nano9010059] | [ online (open access) ] | [local PDF]

  161. [J090] Q. Qin, W. He, L. Xie, J. Deng, X. Zhu, Q. Peng*, "Nonlinear diffusion, bonding, and mechanics of the interface between austenitic steel and iron", Physical Chemistry Chemical Physics ,(2019), 21, 1464. | [DOI: 10.1039/C8CP07123C] | [ online] | [local PDF]

  162. [J089] Y. Ouyang, Z. Meng, X. Mo, H. Chen, X. Tao, Q. Peng*, Y. Du, "Codoping Er-N to suppress self-compensation donors for stable p-type zinc oxide", Advanced Theory and Simulations,(2019), 2,1800133. | [DOI: 10.1016/adts.201800133] | [ online (open access)] | [local PDF]


    2018(17)


  163. [J088] Q. Peng*, F. Meng, Y. Yang, C. Lu, H. Deng, L. Wang, S. De, F. Gao, "Shockwave generates <100> dislocation loops in bcc iron ", Nature Communications,(2018), 9, 4880. | [DOI: 10.1038/s41467-018-07102-3] | [ online (open access) ] | [local PDF]
    News: | [Featured on MRS Bulletin : "Simulation of shockwaves in steel reveals details on radiation-induced defects" ]
    | [ PHYS.ORG news "A new lead on a 50-year-old radiation damage mystery" ] | [ ScienceDaily : "A new lead on a 50-year-old radiation damage mystery" ]

    | [ MRS Bulletin News : "Simulation of shockwaves in steel reveals details on radiation-induced defects" ] | [ EurekAlert! news] | [ Europa Press] | [ Lab manager news] | [ Parallelstate news] | [ Space Daily] | [ StrategyDriven ] | [ One News Page ] | [ University of Michigan News center ] | [ NERS news ] | [ (e) Science News ] | [ All News ] | [ NERS Colloquium: "Mystery of the Formation of <100> Loops in Irradiated Iron" | (POST) ]
    | [ Howto cite this NC paper? Keywards "Iron, metal, dislocation, bcc, crystal, plasticity, shockwaves, irradiation, radiation magage, nuclear materials, structural materials, molecular dynamics, numerical modeling " ]
    | ( IF=12.353 )
    | [ Featured image ]
    |

  164. [J087] L. Xie, H. An, Q. Peng*, Q. Qin, Y. Zhang, "Sensitive Five-Fold Local Symmetry to Kinetic Energy of Depositing Atoms in Cu-Zr Thin Film Growth", Materials,(2018), 11, 2548. | [DOI: 10.3390/ma11122548] | [ online (open access)] | [local PDF]

  165. [J086] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, Q. Peng*, "The Mechanical Properties of Defective Graphyne", Crystals,(2018), 8, 465. | [DOI: 10.3390/cryst8120465] | [ online (open access)] | [local PDF]

  166. [J085] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, S. Zheng, Q. Cao, S. Liu, Q. Peng*, "Atomic Structure and Mechanical Properties of Twisted Bilayer Graphene", Journal of Composites Science ,(2018), 3, 2. | [DOI: 10.3390/jcs3010002] | [ online (open access)] | [local PDF]

  167. [J084] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, K. Lu, Y. He, C. Huo, W. Guo, Q. Peng*, Y. Yang, Y. Li, X. Wen, "Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces ", The Journal of Physical Chemistry C,(2018), 122, 27582--27589. | [DOI: 10.1021/acs.jpcc.8b10427] | [ online ] | [researchgate PDF] | [local PDF]

  168. [J083] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, W. Wang, J. Wang, H. Yi, W. Qi, Q. Peng, "Effect of Molybdenum Additives on Corrosion Behavior of (CoCrFeNi) 100-x Mo x High-Entropy Alloys ", entropy,(2018), 20, 908. | [DOI: 10.3390/e20120908] | [ online (open access) ] | [researchgate PDF] | [local PDF]

  169. [J082] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, L. Niu, Q. Peng, F. Gao, Z. Chen, Y. Zhang, G. Lu, "Effects of interstitial defects on stress-driven grain boundary migration in bcc tungsten", Jounral of Nuclear Materials,(2018), 512, 246--251. | [DOI: 10.1016/j.jnucmat.2018.10.014] | [ online ] | [local PDF]

  170. [J081] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, N. Chen, Q. Peng*, Z. Jiao, I. van Rooyen, W. F. Skerjanc, F. Gao "Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C-SiC", Journal of Nuclear Materials,(2018), 510,596--602. | [DOI: 10.1016/j.jnucmat.2018.08.053] | [ online ] | [local PDF]

  171. [J080] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, A. Liu, Q. Peng*, "A Molecular Dynamics study of the Mechanical Properties of Twisted Bilayer Graphene", Micromachines,(2018), 9,440. | [DOI: 10.3390/mi9090440] | [ online ] | [local PDF]

  172. [J079] S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu, W. Wang, H. Xie, X. Yang, J. Li, Q. Peng*, "Fabrication of ceramics/high-entropy alloys gradient composites by combustion synthesis in ultra-high gravity field", Materials Letters,(2018), 233,4--7. | [DOI: 10.1016/j.matlet.2018.08.059] | [ online ] | [local PDF]

  173. [J078] T. Yang, J. Feng, X. Liu, Y. Wang, H. Ge, D. Cao, H. Li, Q. Peng, M. Ramos, X. Wen, B. Shen, C. Lu, T. Yang, "A Combined Computational and Experimental Study of the Adsorption of Sulfur Containing Molecules on Molybdenum Disulfide Nanoparticles", Journal of Materials Research,(2018), 33,3589. | [DOI: 10.1557/jmr.2018.309] | [ online ] | [local PDF] | [ResearchGate] )

  174. [J077] C. Lu, T. Yang, K. Jin, G. Velisa, P. Xiu, M. Song, Q. Peng, F. Gao, Y. Zhang, H. Bei, W. J. Weber, L. Wang, "Enhanced void swelling in NiCoFeCrPd high-entropy alloy by indentation-induced dislocations", Materials Research Letters,(2018), 6, 584--591. | [DOI: 10.1080/21663831.2018.1504136] | [ online ] | [local PDF] | ( IF=7.44 )

  175. [J076] Q. Peng, "Strain-induced dimensional phase change of graphene-like boron nitride monolayers", Nanotechnology,(2018), 29,405201. | [DOI: 10.1088/1361-6528/aad2f8 ] | [ online ] | [local PDF]

  176. [J075] C. Lu, T. Yang, L. Niu, Q. Peng, K. Jin, M. L. Crespillo, G. Velisa, H. Zue, F. Zhang, P. Xiu, Y. Zhang, F. Gao, H. Bei, W. J. Weber, L. Wang, "Interstitial migration behavior and defect evolution in ion irradiated pure nickel and Ni-xFe binary alloys", Journal of Nuclear Materials,(2018), 509, 237--244. | [DOI: 10.1016/j.jnucmat.2018.07.006 ] | [ online ] | [local PDF]

  177. [J074] H. Huang, X. Tang, F. Chen, F. Gao, Q. Peng, L. Ji, X. Sun "Self-healing mechanism of irradiation defects in nickel-graphene nanocomposite: An energetic and kinetic perspective", Journal of Alloys and Compounds,(2018), 765, 253--263. | [DOI: 10.1016/j.jallcom.2018.06.162 ] | [ online ] | [local PDF]

  178. [J073] H. Zhu, T. Fan, Q. Peng, and D. Zhang, "Giant Thermal Expansion in 2D and 3D Cellular Materials", Advanced Materials,(2018), 30, 1705048. | [DOI: 10.1002/adma.201705048 ] | [ online ] | [local PDF] | ( IF=25.809 )

  179. [J072] K. Lu, C. Huo, Y. He, J. Yin, J. Liu, Q. Peng*, W. Guo, Y Yang, Y. Li, W. Wen, "Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study", The Journal of Physical Chemistry C ,(2018), 122, 13191--23199. | [DOI: 10.1021/acs.jpcc.8b07650] | [online] | [local PDF] | ( IF=4.309 )


    2017(12)



  180. [J071] R. Li*, S. Wang, and Q. Peng*, "Tuning the slide-roll motion mode of carbon nanotubes via hydroxyl groups", Nanoscale Research Letters,(2018), 13, 138. | [DOI: 10.1186/s11671-018-2554-x ] | [ online ] | [local PDF]

  181. [J070] Q. Cao, X. Geng,H. Wang, P. Wang, A. Liu, Y. Lan, Q. Peng*, "A Review of Current Development of Graphene Mechanics", Crystals,(2018), 8,357. | [DOI: 10.1016/j.jnucmat.2018.08.053] | [ online ] | [local PDF]

  182. [J069] X. Tao, P. Yao, W. Wei, H. Chen, Y. F. Ouyang, Y. Du, Y. Yuan, Q. Peng, "An experimental study on the interdiffusion behaviors and mechanical properties of Ni-Zr system", Journal of Alloys and Compounds,(2018), 752, 412--419. | [DOI: 10.1016/j.jallcom.2018.04.019 ] | [ online ] | [local PDF]

  183. [J068] J. Jin, P. Yang, J. Cao, S. Li, Q. Peng*, "Quasicontinuum simulation of the effect of lotus-type nanocavity on the onset plasticity of single crystal Al during nanoindentation", Nanomaterials,(2018), 8, 778. | [DOI: 10.3390/nano8100778] | [ online ] | [local PDF]

  184. [J067] Y. F. Ouyang, J. Wu, M. Zheng, H. Chen, X. Tao, Y. Du, Q. Peng*, "An interatomic potential for simulation of defects and phase change of zirconium ", Computational Materials Science,(2018), 147,7--17. | [DOI: 10.1016/j.commatsci.2018.01.049 ] | [ online ] | [local PDF]

  185. [J066] L. Wang, J. Jin, J. Cao, P. Yang, Q. Peng*, "Interaction of Edge Dislocations with Graphene Nanosheets in Graphene/Fe Composites", Crystals,(2018), 8, 160. | [DOI: 10.3390/cryst8040160 ] | [ online ] | [local PDF]

  186. [J065] Y. F. Ouyang, H. M. Chen, X. M. Tao, F. Gao, Q. Peng*, and Y. Du, "A first-principles study of the structural, mechanical, and electronic properties of precipitates of Al2Cu in Al-Cu alloys ", Physical Chemistry Chemical Physics,(2018), 20, 967--976. | [DOI: 10.1039/C7CP06757G ] | [ online ] | [local PDF] | ( IF=4.123 )

  187. [J064] K. Lu, C. Hou, W. Guo, X. Liu, Y. Zhou, Q. Peng*, Y. Yang, Y. Li, X. Wen, "Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron ", Physical Chemistry Chemical Physics,(2018), 20, 775--783. | [DOI: 10.1039/C7CP05958B] | [online ] | [local PDF] | ( IF=4.123 )

  188. [J063] Q. Cao, J. Zhang, J. Du, H. Zhao, S. Liu, and Q. Peng*, "Athermal repair of nanoscale defects in optical materials using a femtosecond laser ", Nanoscale,(2017), 9, 17233--17240. | [DOI: 10.1039/C7NR01599B] | [online ] | [local PDF] | (IF=7.367) | [ Featured on cover ]


  189. [J062] A. Gaul, Q. Peng*, D.J. Singh, G. Ramanath, T. Borca-Tasciuc, "Pressure-induced insulator-to-metal transitions for enhancing thermoelectric power factor in bismuth telluride-based alloys ", Physical Chemistry Chemical Physics ,(2017), 19,12784--12793. | [DOI: 10.1039/c7cp01371j] | [online ] | [local PDF] | ( IF=4.123 )

  190. [J061] B. Deng, J. Hou, H. Zhu, S. Liu, L. Liu, Y. Shi, and Q. Peng*, "The normal-auxeticity mechanical phase transition in graphene ", 2D Materials,(2017), 4,021020. | [DOI: 10.1088/2053-1583/aa61e5] | [online (OPEN access) ] | [ reported in Sina News ] | [ AcaBridge News ] | [local PDF] | (IF=7.343 )

  191. [J060] Q. Peng*, X. Sun, H. Wang, Y. Yang, X. Wen, C. Huang, S. Liu, and S. De, "Theoretical prediction of a graphene-like structure of Indium Nitride: a promising excellent material for optoelectronics ", Applied Materials Today,(2017), 7,169--178. | [DOI: 10.1016/j.apmt.2017.03.001 ] | [online (open)] | [local PDF] | ( IF=10.043 )

  192. [J059] D. Cao, H. Li,. H. Ge, M. Ramos, Q. Peng, A. Dearden, Z. Cao, Y. Yang, Y. Li, X. Wen, "Insight into Structure and Energy of Mo27SxOy clusters ", RSC Advances,(2017), 7,9513--9520. | [DOI: 10.1039/c6ra26264c] | [online (open)] | [local PDF]

  193. [J058] G. Wang, G. R. Liu, Q. Peng, and S. De, "A SPH implementation with ignition and growth and afterburning models for aluminized explosives", International Journal of Computational Methods,(2017), 14,1750046. | [DOI:10.1142/S0219876217500463 ] | [online] | [local PDF]

    2016(14)



  194. [J057] Y. Ouyang, Y. Xie, Z. Zhang, Q. Peng*, and Y. Chen*, "Very high thermoelectric figure of merit found in hybrid transition-metal-dichalcogenides", Journal of Applied Physics,(2016), 120, 235109. | [DOI: 10.1063/1.4972831] | [online] | [local PDF]

  195. [J056] L. Zheng, X. Liu, Y. Meng, Y. Zhou, W. Guo, Q. Peng, Y. Yang, H. Jiao, Y. Li, and X. Wen, "How far away are the iron carbide clusters from the bulks?", Physical Chemistry Chemical Physics,(2016), 18,32944--32951. | [DOI: 10.1039/C6CP06224E] | [online] | [local PDF] | ( IF=4.493 )

  196. [J055] S. Ye, Q. Cao, Q. Wang, T. Wang, and Q. Peng*, "A highly efficient, stable, durable, and recyclable filter fabricated by femtosecond laser drilling of a titanium foil for oil-water", Scientific Reports,(2016), 6,37591. | [DOI: 10.1038/srep37591] | [online] | [local PDF] | ( IF=5.228 )

  197. [J054] Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "Phonon transport in single-layer boron nanoribbons ", Nanotechnology,(2016), 27,445703. | [DOI: 10.1088/0957-4484/27/44/445703] | [online] | [local PDF] | ( IF=3.573 )

  198. [J053] Y. Meng, X.W. Liu, C.F. Hou, W.P. Guo, D.B. Cao, Q. Peng, A. Dearden, X. Gonze, Y. Yang, J. Wang, H. Jiao, Y. Li, X. Wen, "When Density Functional Approximations Meet Iron Oxides", Journal of Chemical Theory and Computation,(2016), 12, 5132--5144. | [DOI: 10.1021/acs.jctc.6b00640] | [online] | [local PDF] | ( IF=5.301 ) | ( ACS Editors' Choice )

  199. [J052] Q. Peng*, W. Ji, J. Lian, F. Gao, S. Peng, H. Huang, and S. De, "A first-principles study of the avalanche pressure of alpha zirconium", RSC Advances,(2016), 6, 72551--72558. | [DOI: 10.1039/C6RA13752K] | [online] | [local PDF]

  200. [J051] X. Liu, S. Zhao, Y. Meng, Q. Peng, A. Dearden, C. Huo, Y. Yang, Y. Li, X. Wen, "Mossbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation ", Scientific Reports,(2016), 6, 26184. | [DOI: 10.1038/srep26184] | [local PDF] | ( IF=5.228 )

  201. [J050] Y. Ding, Q. Peng, L. Gan, R. Wu, X. Ou, Q. Zhang, and Z. Luo, "Stacking-Mode-Induced Reactivity Enhancement for Twisted Bilayer Graphene", Chemistry of Materials,(2016), 28, 1034--1039. | [DOI: 10.1021/acs.chemmater.5b04002] | [online] | [local PDF] | ( IF=10.159 )

  202. [J049] Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 hybrid nanoribbons ", Scientific Reports,(2016), 6, 21639. | [DOI: 10.1038/srep21639] | [online] | [local PDF] | ( IF=5.228 )

  203. [J048] W. Wang, Q. Peng, Y. Dai, Z. Qian, S. Liu, "Distinctive nanofriction of graphene coated copper foil ", Computational Materials Science,(2016), 117, 406--411. | [DOI: 10.1016/j.commatsci.2016.01.007] | [online] | [local PDF]

  204. [J047] W. Wang, Q. Peng, Y. Dai, Z. Qian, S. Liu, "Temperature dependence of Raman spectra of graphene on copper foil substrate", Journal of Materials Science: Materials in Electronics,(2016), 27,3888--3893. | [DOI: 10.1007/s10854-015-4238-y] | [online] | [local PDF]

  205. [J046] Y. Dai, S. Li, Q. Sun, Q. Peng, C. Gui, Y. Zhou, S. Liu, "Properties of AlN film grown on Si (111) ", Journal of Crystal Growth,(2016), 435, 76--83. | [DOI:10.1016/j.jcrysgro.2015.11.016] | [online] | [local PDF]

  206. [J045] Y. Dai, W. Wang, C. Gui, X. Wen, Q. Peng, S. Liu, "A first-principles study of the mechanical properties of AlN with Raman verification", Computational Materials Science,(2016), 112, 342--346. | [DOI: 10.1016/j.commatsci.2015.09.027] | [on line] | [local PDF]

  207. [J044] Y. Dai, S. Li, H. Gao, W. Wang, Q. Sun, Q. Peng, C. Gui, Z. Qian, S. Liu, "Stress evolution in AlN and GaN grown on Si (111): experiments and theoretical modeling", Journal of Materials Science: Materials in Electronics,(2016), 27, 2004--2013. | [DOI: 10.1007/s10854-015-3984-1] | [local PDF]

    2015(10)



  208. [J043] Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "Thermal transport in MoS2/Graphene hybrid nanosheets ", Nanotechnology,(2015), 26, 375402. | [DOI: 10.1088/0957-4484/26/37/375402] | [online] | [local PDF] | ( IF=3.573 )

  209. [J042] Q. Peng*, L. Han, J. Lian, X. Wen, S. Liu, Z. Chen, N. Koratkar, and S. De, "Mechanical Degradation of Graphene by Epoxidation: Insight from First-principles Calculations ", Physical Chemistry Chemical Physics, (2015), 17, 19484--19490. | [DOI: 10.1039/C5CP02986D] | [local PDF] | ( IF=4.493 )

  210. [J041] G. Wang *, Q. Peng*, G. R. Liu, and S. De, "Microscopic study of Equation of State of beta-HMX using reactive molecular dynamics simulations", RSC Advances,(2015), 5, 55892--55900. | [DOI: 10.1039/C5RA08062B] | [online] | [local PDF]

  211. [J040] Q. Peng*, Rahul, G. Wang, G. R. Liu, S. Grimme, and S. De, "Predicting Elastic Properties of beta-HMX from First-principles calculations ", The Journal of Physical Chemistry B,(2015), 119,5896--5903. | [DOI: 10.1021/acs.jpcb.5b00083] | [online] | [local PDF]

  212. [J039] Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "Geometry, stability and thermal transport of hydrogenated graphene nanoquilts ", Solid State Communications,(2015), 213-214, 31--36. | [DOI:10.1016/j.ssc.2015.04.014 | online ] | [local PDF]

  213. [J038] Q. Peng*, A. K. Dearden, X. Chen, C. Huang, X. Wen, and S. De, "Peculiar pressure effect on Poisson ratio of graphone as a strain damper ", Nanoscale,(2015), 7, 9975--9979. | [DOI: 10.1039/C4NR07665F] | [online] | [local PDF] | ( IF=7.760 )

  214. [J037] Q. Peng*, Z. Chen and S. De, "A density functional theory study of the mechanical properties of graphane with van der Waals corrections", Mechanics of Advanced Materials and Structures,(2015), 22, 717--721. | [DOI:10.1080/15376494.2013.839067] | [online] | [local PDF] | [bibtex]

  215. [J036] Q. Peng*, L. Han, X. Wen, S. Liu, Z. Chen, J. Lian, and S. De, " Mechanical properties and stabilities of g-ZnS monolayers ", RSC Advances, (2015), 5, 11240--11247. | [DOI: 10.1039/C4RA13872D] | [online] | [local PDF]

  216. [J035] Q. Peng*, L. Han, X. Wen, S. Liu, Z. Chen, J. Lian, and S. De, "Mechanical properties and stabilities of alpha-Boron monolayers ", Physical Chemistry Chemical Physics, (2015), 17, 2160--2168. | [DOI: 10.1039/C4CP04050C] | [online] | [local PDF] | ( IF=4.493 ).

  217. [J034] G. Wang, G.R. Liu, Q. Peng, S. De, D.L. Feng, M.B. Liu, "A 3D smoothed particle hydrodynamics method with reactive flow model for the simulation of ANFO", Propellants Explosives Pyrotechnics,(2015), 40, 566--575. | [DOI: 10.1002/prep.201400244] | [online] | [local PDF]

    2014(5)


  218. [J033] Q. Peng* and S. De, "Elastic limit of silicane", Nanoscale,(2014), 6, 12071--12079. | [DOI: 10.1039/C4NR01831A] | [online] | [local PDF] | [bibtex] | ( IF=7.760 )

  219. [J032] Q. Peng*, Rahul, G. Wang, G.R. Liu, and S. De, "Structures, Mechanical Properties, Equations of State, and Electronic Properties of β-HMX under Hydrostatic Pressures: A DFT-D2 study", Physical Chemistry Chemical Physics, (2014), 16, 19972--19983. | [DOI:10.1039/C4CP02193B] | [online] | [local PDF] | [bibtex] | ( IF=4.493 ).

  220. [J031] Q. Peng*, W. Ji, J. Lian, X. Chen, H. Huang, F. Gao, and S. De, "Pressure effect on stabilities of self-Interstitials in HCP-Zirconium", Scientific Reports, (2014), 4, 5735. | [DOI:10.1038/srep05735] | [online (open access)] | [local PDF] | [bibtex] | ( IF=5.228 )

  221. [J030] Q. Peng*, A. Dearden, J. Crean, L. Han, S. Liu, X. Wen, and S. De, "New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology", Nanotechnology Science and Applications, (2014),7,1--29. | [DOI:10.2147/NSA.S40324] | [online (open access)] | [local PDF] | [bibtex]

  222. [J029] C. Huang, F. Libisch, Q. Peng, and E. A. Carter, "Time-dependent potential-functional embedding theory", The Journal of Chemical Physics,(2014), 140, 124113. | [DOI:10.1063/1.4869538] | [online] | [local PDF] | [bibtex]

    2013(13)



  223. [J028] Q. Peng* and S. De, "Mechanical properties and instabilities of ordered graphene oxide C6O monolayers", RSC Advances, (2013),3, 24337--24344. | [DOI:10.1039/C3RA44949A] | [online] | [local PDF] | [bibtex]

  224. [J027] Q. Peng* and S. De, "Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage", Physical Chemistry Chemical Physics, (2013), 15, 19427--19437. | [DOI:10.1039/C3CP52879K] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )

  225. [J026] Y. Sun, Q. Peng, and G. Lu, "Quantum mechanical modeling of hydrogen assisted cracking in aluminum", Physical Review B, (2013), 88, 104109. | [DOI:10.1103/PhysRevB.88.104109] | [online] | [local PDF] | [bibtex]

  226. [J025] Q. Peng*, C. Liang, W. Ji and S. De, "Mechanical Properties of g-GaN: A First Principles Study", Applied Physics A, (2013), 113, 483--490. | [DOI:10.1007/s00339-013-7551-4] | [online] | [local PDF]

  227. [J024] Q. Peng*, J. Crean, A. Dearden, C. Huang, X. Wen, S. P. A. Bordas, and S. De, "DEFECT ENGINEERING OF 2D MONATOMIC-LAYER MATERIALS", Modern Physics Letters B, (2013), 27, 1330017. | [DOI:10.1142/S0217984913300172] | [online] | [local PDF] | [bibtex]

  228. [J023] Q. Peng*, X. Chen, W. Ji and S. De, "Chemically Tuning Mechanics of Graphene by BN", Advanced Engineering Materials, (2013), 15, 718--727. | [DOI:10.1002/adem.201300033] | [online] | [local PDF] | [bibtex]

  229. [J022] Q. Peng*, X. Wen, and S. De, "Mechanical stabilities of silicene", RSC Advances, (2013), 3, 13772--13781. | [DOI:10.1039/C3RA41347K] | [online] | [local PDF] | [bibtex]

  230. [J021] Q. Peng*, C. Liang, W. Ji, and S. De, "A First-principles Study of the Mechanical Properties of g-GeC", Mechanics of Materials, (2013), 64, 135--141. | [DOI:10.1016/j.mechmat.2013.05.009] | [online] | [local PDF] | [bibtex]

  231. [J020] Q. Peng*, X. Chen, S. Liu, and S. De, "Mechanical Stabilities and Properties of Graphene-like Aluminum Nitride Predicted from First-principles Calculations", RSC Advances, (2013), 3, 7083--7092. | [DOI: 10.1039/C3RA40841H] | [online] | [local PDF] | [bibtex]

  232. [J019] Q. Peng*, W. Ji, H. Huang and S. De, "Axial Ratio Dependence of the Stability of Self-Interstitials in HCP Structures", Journal of Nuclear Materials, (2013), 437, 293--296. | [DOI:10.1016/j.jnucmat.2013.02.013] | [online] | [local PDF] | [bibtex]

  233. [J018] Q. Peng*, C. Liang, W. Ji, and S. De, "A Theoretical Analysis of the Effect of the Hydrogenation of Graphene to Graphane on Its Mechanical Properties", Physical Chemistry Chemical Physics, (2013), 15, 2003--2011. | [DOI:10.1039/C2CP43360E] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )

  234. [J017] Q. Peng*, W. Ji, and S. De, "First-Principles study of the Effects of Mechanical Strains on the Radiation Hardness of Hexagonal Boron Nitride Monolayers", Nanoscale, (2013), 5,695--703. | [DOI:10.1039/C2NR32366D] | [online] | [local PDF] | [bibtex] | ( IF=7.760 )

  235. [J016] Q. Peng*, C. Liang, W. Ji and S. De, "A First Principles Investigation of the Mechanical Properties of g-ZnO: the Graphene-like Hexagonal Zinc Oxide Monolayer", Computational Materials Science, (2013), 68, 320--324. | [DOI:10.1016/j.commatsci.2012.10.019] | [online] | [local PDF] | [bibtex]

    2012(6)



  236. [J015] Q. Peng*, C. Liang, W. Ji and S. De, "A First Principles Investigation of the Mechanical Properties of g-TlN", Modeling and Numerical Simulation of Material Science, (2012), 2, 76--84. | [DOI:10.4236/mnsms.2012.24009] | [online] | [local PDF] | [bibtex]

  237. [J014] Q. Peng*, A. Zamiri, W. Ji and S. De, "Elastic Properties of Hybrid Graphene/Boron Nitride Monolayer", Acta Mechanica,(2012), 223, 2591--2596. | [DOI:10.1007/s00707-012-0714-0] | [online] | [local PDF] | [bibtex]

  238. [J013] Q. Peng*, W. Ji and S. De, "Mechanical properties of graphyne monolayers: a first-principles study", Physical Chemistry Chemical Physics, (2012), 14, 13385-13391. | [DOI:10.1039/C2CP42387A] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )

  239. [J012] Q. Peng*, W. Ji, H. Huang and S. De, "Stability of self-interstitial atoms in hcp-Zr", Journal of Nuclear Materials, (2012), 429, 233--236. | [DOI:10.1016/j.jnucmat.2012.06.010] | [online] | [local PDF] | [bibtex]

  240. [J011] Q. Peng*, W. Ji and S. De, "Mechanical Properties of the Hexagonal Boron Nitride Monolayer: ab initio Study", Computational Materials Science, (2012), 56, 11--17. | [DOI:10.1016/j.commatsci.2011.12.029] | [online] | [local PDF] | [bibtex] | [Most Cited Computational Materials Science Articles] | [screen snapshot]

  241. [J010] Q. Peng* and S. De, "Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures", Physica E: Low-dimensional Systems and Nanostructures, (2012), 44, 1662--1666. | [DOI:10.1016/j.physe.2012.04.011] | [online] | [local PDF] | [bibtex]

    2011(2)



  242. [J009] Q. Peng* and R. E. Cohen, "Origin of Pyroelectricity in LiNbO3", Physical Review B, (2011), 83, 220103(R). | [DOI:10.1103/PhysRevB.83.220103] | [online] | [local PDF] | [bibtex]

  243. [J008] Q. Peng* and G. Lu, "A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description", Journal of the Mechanics and Physics of Solids, (2011), 59, 775. | [DOI:10.1016/j.jmps.2011.01.008] | [online] | [local PDF] | [bibtex] | [" Featured Articles " in "Advances In Engineering"] | ( IF=4.289 ).

    2010(5)



  244. [J007] Y. Zhao, C. Wang, Q. Peng and G. Lu, "Error Analysis and Applications of a General QM/MM Approach", Computational Materials Science, (2010), 50, 714. | [DOI:10.1016/j.commatsci.2010.09.038] | [online] | [local PDF] | [bibtex]

  245. [J006] X. Zhang, Q. Peng and G. Lu, "Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals", Physical Review B, (2010), 82, 134120. | [DOI:10.1103/PhysRevB.82.134120] | [online] | [local PDF] | [bibtex]

  246. [J005] Q. Peng*, X. Zhang, C. Huang, E. A. Carter and G. Lu, "Quantum Mechanical Study of Solid Solution Effects on Dislocation Nucleation During Nanoindentation", Modelling and Simulation in Materials Science and Engineering, (2010), 18, 075003. | [DOI:10.1088/0965-0393/18/7/075003] | [online] | [local PDF] | [bibtex]

  247. [J004] Q. Peng*, X. Zhang and G. Lu, "Structure, mechanical and thermodynamic stability of vacancy clusters in Cu", Modelling and Simulation in Materials Science and Engineering, (2010), 18, 055009. | [DOI:10.1088/0965-0393/18/5/055009] | [online] | [local PDF] | [bibtex]

  248. [J003] Q. Peng*, X. Zhang, and G. Lu, "Quantum mechanical simulations of nanoindentation of Al thin film", Computational Materials Science, (2010), 47, 769. | [DOI:10.1016/j.commatsci.2009.11.002] | [online] | [local PDF] | [bibtex]

    1998-2009(2)



  249. [J002] Q. Peng, X. Zhang, L. Hung, E. A. Carter, and G. Lu, "Quantum Simulation of Materials at Micron Scales and Beyond ", Physical Review B, (2008), 78, 054118. | [DOI:10.1103/PhysRevB.78.054118] | [online] | [local PDF] | [bibtex] | [selected as "PRB Editors Suggestions"]

  250. [J001] M. Utz, Q. Peng, M. Nandagopal, "Athermal Simulation of Plastic Deformation in amorphous Solids at Constant Pressure ", Journal of Polymer Science Part B: Polymer Physics, (2004), 42, 2057--2065. | [DOI:10.1002/polb.20092] | [online] | [local PDF] | [bibtex]



    B: Peer-reviewed Conference Proceedings (full paper)

    (Subtotle: 6)



  251. [C006] N. Chen, Q. Peng ,Z. Jiao, I. van Rooyen, W. Skerjanc, F. Gao, "Fission Product Transport in TRISO Fuel: A Computational Study", Transactions of the American Nuclear Society, (2018), 119,407 - 410. | [online] | [local PDF] | [ResearchGate]

  252. [C005] G. Wang, G. R. Liu, Q. Peng, and S. De, "A micro-macro coupling approach of MD-SPH method for reactive energetic materials", 19th Biennial Conference on Shock Compression of Condensed Matter (SCCM-2015), Location: Tampa, FL, USA, 2015; AIP Conference Proceedings, (2017), 1793, 050006. | [DOI:10.1063/1.4971540] | [online] | [local PDF]

  253. [C004] Q. Peng* and S. De, "A first-principles investigation of the equation of states and molecular 'weak spots' of beta-cyclotetramethylene tetranitramine (HMX) ", 15th International Detonation Symposium Location: San Francisco, CA, 2014 | [online] | [local PDF]

  254. [C003] Q. Peng*, M. A. Barootkoob, C. Roychoudhuri, "What can we learn by differentiating between the physical processes behind interference and diffraction phenomena?", Proc. of SPIE, (2009), 7421, 74210B. | [DOI:10.1117/12.828572] | [online] | [local PDF] | [bibtex]

  255. [C002] G. Lu, Q. Peng, X. Zhang, L. Hung, E. A. Carter, "Quantum Simulation of Materials at Micron Scales and Beyond ", Oberwolfach Reports, (2008), 5, 1117. | [DOI:10.4171/OWR/2008/21] | [online] | [local PDF] | [bibtex]

  256. [C001] C. Roychoudhuri, N. S. Prasad and Q. Peng, "Can the hypothesis ‘photon interferes only with itself’ be reconciled with superposition of light from multiple beams or sources?", Proc. of SPIE, (2007), 6664, 66640S1. | [DOI:10.1117/12.734363] | [online] | [local PDF] | [bibtex]



    C: Book Chapters

    (Subtotle: 2)



  257. [B002] Q. Peng*, and S. De, "Mechanical stabilities and properties of graphene, and its modification by BN predicted from first-principles calculations", Chapter 5 in book "Graphene Science Handbook", Vol 4 "Mechanical and Chemical Properties". Edited by Mahmood Aliofkhazraei, Nasar Ali, William I. Milne, Cengiz S. Ozkan, Stanislaw Mitura, and Juana L. Gervasoni CRC Press 2016, Print ISBN: 978-1-4665-9123-3, eBook ISBN: 978-1-4665-9124-0, | [on line] | [local PDF]

  258. [B001] Q. Peng*,"First-Principles Quantum Simulations", Chapter 1 in book "Nanoindentation in Materials Science", edited by Jiri Nemecek. (2012) InTech, ISBN 980-953-307-282-6. [open access online] | [downloads 1403] | [local PDF] | [bibtex]




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Ph.D. Dissertation
Title: "Localization of Plastic Shear Events in Glassy Materials"
| [dissertation (PDF)] | [defence] | [bibtex]



MS Thesis
Title: "A Study of the Flow of Dense Suspension on Inhomogeneous Surfaces"
| [thesis (PDF)] | [Defence] | [bibtex]


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