Publications
- Multiscale modeling (algorithm and applications)
- Nonlinear mechanics of Nanomaterials and low-dimentional (2D) materials
- Radiation damage, mecahnics of nuclear materials
- Mechanics of Energetic materials
- Ferroelectrics
- Glass and amorphous materials.
- Polymer and biomaterials
- optics
Statistics: Total 284; H-index 42; H10: 154; total citations 7062; top citation 460.
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: 276)
Mean Impact Factor: (IF) = 4.6
* 170 of them are first-author and/or corresponding-author papers.
2025(2)
-
[J276]
C. Ye, N. Jiang, J. Hao, X. Ma, H. Liu, J. Luo, P. Lei, F. Shi, Q. Li, Y. Hang, P. Qi,
Q. Peng
*,
"
Correlation of mechanics degradation and thermal aging damage defects in Z3CN20.09M cast austenitic stainless steels
",
Journal of Nuclear Materials
,(2025),
232,155558;
| [DOI: https://doi.org/10.1016/j.jnucmat.2024.155558
]
| [ online]
| [ResearchGate]
-
[J275]
X. Ji, P. Lei, J. Chen, J. Qiu,
Q. Peng,
Di Yun,
"
Synthesis and irradiation behavior of (Gd0.2Sm0.2Dy0.2Er0.2Yb0.2)2Ti2O7 high-entropy pyrochlore waste forms consolidated by spark plasma sintering
",
Vaccum
,(2024),
232,113893;
| [DOI: https://doi.org/10.1016/j.vacuum.2024.113893
]
| [ online]
| [ResearchGate]
2024(35)
-
[J274]
P. Wang, H. Ding,
Q. Peng*,
"
Nano gradient structuring at Ti-6Al-4V surface induced by ultrashort-pulse laser peening
",
Journal of Manufacturing Processes
,(2024),
132,105;
| [DOI: https://doi.org/j.jmapro.2024.10.083
]
| [ online]
| [ResearchGate]
-
[J273]
Z. Ma, Y. Tan, X. Cai, X. Chen, T. Shi, J. Jin, Y. Ouyang,
Q. Peng*,
"
Assessment of Classical Force-Fields for Graphene Mechanics
",
Crystals
,(2024),
14,960;
| [DOI: https://doi.org/10.3390/cryst14110960
]
| [ online]
| [ResearchGate]
-
[J272]
P. Lei, N. Jiang, J. Hao,
Q. Peng*,
P. Qi, F. Shi, Y. Hang, Q. Li, C. Ye,
"
Effect of hydrogen ion irradiation on the mechanical properties of thermally aged Z3CN20.09M duplex stainless steel
",
Vaccum
,(2025),
231,113757.
| [DOI: https://doi.org/10.1016/j.vacuum.2024.113757
]
| [ online]
| [ResearchGate]
-
[J271]
Q. Peng*,
G. Chen, Z. Huang, Y. Zhang, X. Zhang, X. Chen, Z. Hu,
"
Mechanical Properties of TPDH-Graphene: Atomistic Aspect
",
Physica Scripta
,(2024),
99, 115996.
| [DOI: https://doi.org/10.1088/1402-4896/ad87c3
]
| [ online]
| [ResearchGate]
-
[J270]
L. Li, H. Lan, S. Tang, H. Yan, F. Tan, S. van der Zwaag,
Q. Peng*,
Z. Liu, G. Wang,
"
First-Principles Study of Hydrogen Trapping and Diffusion Mechanisms in Vanadium Carbide with Connecting Carbon Vacancies
",
International Journal of Hydrogen Energy
,(2024),
91,611--617.
| [DOI: https://doi.org/10.1016/j.ijhydene.2024.10.150
]
| [ online]
| [ResearchGate]
-
[J269]
P. Lei, Q. Chang, M. Xiao, C. Ye, P. Qi, F. Shi, Y. Hang, Q. Li, and
Q. Peng*,
"
Microstructure Evolution of the Interface in SiCf/TiC-Ti3SiC2 Composite under Sequential Xe-He-H Ion Irradiation and Annealing Process
",
Nanomaterials
,(2024),
14:1629.
| [DOI: https://doi.org/10.3390/nano14201629
]
| [ online]
| [ResearchGate]
-
[J268]
Q. Peng*,
Z. Huang, G. Chen, Y. Zhang, X. Cai, X. Chen, Z. Hu,
"
Coupled Effects of Temperature and Defects on the Mechanical Properties of 8-16-4 Graphyne: Atomistic Aspect
",
2024 IEEE International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO)
,(2024),
Zhongshan, China, 232--235.
| [DOI: https://doi.org/10.1109/3M-NANO61605.2024.10769733
]
| [ online]
| [ResearchGate]
-
[J267]
Q. Peng*,
G. Chen, Z. Huang, Y. Zhang, X. Cai, X. Chen, Z. Hu,
"
Mechanical Properties of TPDH-Graphene: Atomistic Aspect
",
2024 IEEE International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO)
,(2024),
Zhongshan, China, 228--231.
| [DOI: https://doi.org/10.1109/3M-NANO61605.2024.10769668
]
| [ online]
| [ResearchGate]
-
[J266]
Q. Peng*,
G. Chen, Z. Huang, X. Chen, A. Li, X. Cai, Y. Zhang, X. Chen, Z. Hu,
"
Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene
",
Materials
,(2024),
17:4740.
| [DOI: https://doi.org/10.3390/ma17194740
]
| [ online]
| [ResearchGate]
-
[J265]
J. Fan, L. Dong, C. Ma, Z. Zhang, H. Ming, B. Wei,
Q. Peng*,
Q. Wang, L. Wang,
"
Research progress on hydrogen assisted fatigue crack growth of hydrogen-doped pipeline steels
",
Journal of the Chinese Society of Corrosion and Protection
,(2024),
published:online.
| [DOI: https://doi.org/10.11902/1005.4537.2024.218
]
| [ResearchGate]
-
[J264]
S. Xiao, J. Hao, T. Shi, J. Jin, B. Wu,
Q. Peng*,
"
Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study
",
Nanotechnology
,(2024),
14:1423.
| [DOI: https://doi.org/10.1088/1361-6528/ad7509
]
| [ online]
| [ResearchGate]
-
[J263]
J. Li, T. Shi, Y. Sun, X. Cai, R. Gao,
Q. Peng*,
P. Lu, C. Lu,
"
Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential
",
Nanomaterials
,(2024),
14:1423.
| [DOI: https://doi.org/10.3390/nano14171423
]
| [ online]
| [ResearchGate]
-
[J262]
C. Liu, R. Gao, X. Xia, K. Yang, Y. Liu, P. Yang,
Q. Peng*,
F. Gao,
"
First-Principles Study of Helium Incorporation in Pu-La2Zr2O7 Pyrochlore
",
Journal of the American Ceramic Society
,(2024),
published online
| [DOI: https://doi.org/10.1111/jace.20119
]
| [ online]
| [ResearchGate]
-
[J261]
C. Liu, R. Gao, Y. Xia, X. Xia, T. Shi,
Q. Peng,
F. Gao, Y Li,
"
A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore
",
Computational Materials Science
,(2024),
245:113285.
| [DOI: https://doi.org/10.1016/j.commatsci.2024.113285
]
| [ online]
| [ResearchGate]
-
[J260]
M. Han, T. Yu, Y. Zhang, X. Chen, X. Chen,
Q. Peng*,
H. Tang,
"
Molecular Dynamics Assessment of Mechanical Properties of Fullerphene and Fullerphene/Graphene Composite
",
Journal of Composites Science
,(2024),
8:310.
| [DOI: https://doi.org/10.3390/jcs8080310
]
| [ online]
| [ResearchGate]
-
[J259]
J. Li, T. Shi, C. Zhang, P. Zhang, S. Ibrahim, Z. Sun, Y. Li, C. Tang,
Q. Peng*,
C. Lu,
"
A Comparative Study on Force-Fields for Interstitial Diffusion in alpha-Zr and Zr Alloys
",
Materials
,(2024),
17:3634.
| [DOI: https://doi.org/10.3390/ma17153634
]
| [ online]
| [ResearchGate]
-
[J258]
L. Xie, G. Wu, X. Fu, X. Wang, C. Li,
Q. Peng,
W. Wang, Y. Zhang, Y. Huang,
"
Microstructure and hardness of CoNiCrFeTix high-entropy alloy coatings prepared by laser cladding: Combining experimental and molecular dynamics simulation
",
Materials Today Communications
,(2024),
40:109597.
| [DOI: https://doi.org/10.1016/j.mtcomm.2024.109597
]
| [ online]
| [ResearchGate]
-
[J257]
Q. Chang,
Q. Peng*,
J. Hao, P. Qi, P. Lei, N. Jiang, C. Ye,
"
Damage microstructures in Ti3SiC2 under successive Xe-He-H ions irradiation and annealing process
",
Journal of Nuclear Materials
,(2024),
599, 155235
| [DOI: https://doi.org/10.1016/j.jnucmat.2024.155235
]
| [ online]
| [ResearchGate]
-
[J256]
L. Liu, Y. Xu, J. Su, J. Wei, X. Liu,
Q. Peng*,
J. Chang, B. Teng,
"
Exploring microstructures of metal-doped oxides via simulated Raman spectrum
",
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
,(2024),
320, 124616. DOI: 10.1016/j.saa.2024.124616.
| [DOI:
https://doi.org/10.1016/j.saa.2024.124616
]
| [ online]
| [ResearchGate]
-
[J255]
Z. Hu, Y. Chen, Z. Lai, Y. Zhang, Y. Yu, J. Jin,
Q. Peng*,
X. Xu,
"
AAC theory for ultrasonic vibration-assisted grinding
",
The International Journal of Advanced Manufacturing Technology
,(2024),
133, 1609. DOI: 10.1007/s00170-024-13795-2.
| [DOI:
https://doi.org/10.1007/s00170-024-13795-2
]
| [ online]
| [ResearchGate]
-
[J254]
Z. Xu, X. Yang, Y. Wang, W. Tan,
Q. Peng,
"
Training and Application of MolBert, a Molecular Structure Understanding Enhancement Model
",
Computer Systems and Applications
,(2024),
accepted, .
| [ResearchGate]
-
[J253]
T. Shi, W. Liu, C. Zhang, S. Lyu, Z. Sun,
Q. Peng,
Y. Li, F. Meng, C. Tang, C. Lu,
"
An investigation of self-interstitial diffusion in a-zirconium by an on-the-fly machine learning force field
",
AIP Advances
,(2024),
14, 055010.
| [DOI:
https://doi.org/10.1063/5.0211883
]
| [ online]
| [local PDF]
| [ResearchGate]
-
[J252]
L. Guo, R. Li,
Q. Peng*,
"
Atomistic insights into the irradiation resistance of Co-free high entropy alloy FeMnNiCr
",
Acta Metallurgica Sinica (English Letter)
,(2024),
37,1657--1666
| [DOI:
https://doi.org/10.1007/s40195-024-01738-5
]
| [ online]
| [ResearchGate]
-
[J251]
S. A. Ibrahim, T. Shi, Z. Su, C. Liu,
Q. Peng,
C. Lu,
"
Influence of magnetic properties on elemental vacancy migration energy in Fe49.5Mn29.4Co10.1Cr10.1C0.9 high-entropy alloy
",
AIP Advances
,(2024),
14,045137.
| [DOI:
https://doi.org/10.1016/10.1063/5.0205517
]
| [ online]
| [local PDF]
| [ResearchGate]
-
[J250]
J. Li, T. Shi, C. Lu,
Q. Peng*,
"
Electronic Signal for Mechanical Failure in Two-dimensional g-SiC
",
Semiconductor Science and Technology
,(2024),
39,065007.
| [DOI:
https://doi.org/10.1088/1361-6641/ad40c7
]
| [ online]
| [ResearchGate]
-
[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]
-
[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]
-
[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]
-
[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]
-
[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]
-
[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 )
-
[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]
-
[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]
-
[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]
-
[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)
-
[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]
-
[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]
-
[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,(2024),
54, 254607.
| [DOI: https://doi.org/10.1360/SSPMA-2023-0294]
| [ online]
| [ResearchGate]
-
[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]
-
[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]
-
[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 )
-
[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]
-
[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]
-
[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]
-
[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]
-
[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 )
-
[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]
-
[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]
-
[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,(2024),
31, 6885.
| [DOI: https://doi.org/10.1080/15376494.2023.2239814 ]
| [ online]
| [local PDF]
| [ResearchGate]
-
[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]
-
[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]
-
[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 )
-
[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]
-
[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]
-
[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.
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Acta Metallurgica Sinica (English Letters),(2023),
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Vacuum,(2023),
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Materials,(2023),
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[J158]
Y. Lu,
Q. Peng
*,
C. Liu,
"Ab initio investigation of helium mobility in La2Zr2O7 pyrochlore
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Crystals,(2021),
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[J157]
Q. Qin, X. Liu, H. Wang, T. Sun, F. Chu, L. Xie, P. Brault,
Q. Peng
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"Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations
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Nanotechnologys,(2021),
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[J156]
C. He, G. Pan, L. Xie,
Q. Peng
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"Enhancement of diffusion assisted bonding of the bimetal composite of austenitic/ferric steels via intrinsic interlayers
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Materials,(2021),
14 ,2416.
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| [ResearchGate]
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[J155]
P. Wang, Q. Cao, S. Liu,
Q. Peng,
"Surface Strengthening of Stainless Steels by Nondestructive Laser Peening
",
Materials & Design,(2021),
205, 109754.
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| [ResearchGate]
| ( IF=6.289 )
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[J154]
P. Wang, Q. Cao, S. Liu,
Q. Peng,
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"Fragility under shocking: Molecular dynamics insights on defect evolutions in tungsten lattice
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Tungsten,(2021),
3, 234--242.
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[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
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Froniers in Chemistry,(2021),
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| [ResearchGate]
| ( IF=4.0 )
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[J152]
Y. Chen, Z. Hu, J. Jin, L. Li, Y. Yu,
Q. Peng
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X. Xu,
"Molecular dynamic simulations of scratching characteristics in vibration-assisted nano-scratch of single-crystal silicon
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Applied Surface Science,(2021),
551,149451.
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| ( IF=6.707 )
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[J151]
Q. Peng
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"Performance of SCAN meta-GGA functionals on nonlinear mechanics of Graphene-like g-SiC
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Crystals,(2021),
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[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
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Modelling and Simulation in Materials Science and Engineering,(2021),
29,045003.
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[J149]
Q. Peng
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S. Peng, Q. Cao,
"Ultrahigh ballistic resistance of twisted bilayer graphene
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Crystals,(2021),
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[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.
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[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
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Computational Materials Science,(2021),
191,110309.
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[J146]
Z. Tian, H. Yan,
Q. Peng
*,
L. Guo, S. Zhou, C. Ding, P. Li, Q. Luo
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"Atomistic Insights into Aluminum Doping Effect on Surface Roughness of Deposited Ultra-thin Silver Films
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Nanomaterials,(2021),
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[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
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Journal of Physics and Chemistry of Solids,(2021),
151, 109909.
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[J144]
P. Wang, Q. Cao, H. Wang, S. Liu, Y. Chen,
Q. Peng
*,
"CNT-sandwiched copper composites as super thermal conductors for heat management
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Physica E: Low-dimensional Systems and Nanostructures,(2021),
128, 114557.
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[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.
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| [local PDF]
| [ResearchGate]
| ( IF=6.707 )
2020(17)
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[J142]
Q. Peng
*,
B. Deng, M Utz,
"Reduced Plastic Dilatancy in Polymer Glasses
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Macromolecular Theory and Simulations,(2020),
20,2000063.
| [DOI: 10.1002/mats.202000063]
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[J141]
Q. Peng
*,
"High-order Nonlinear Mechanical Properties of g-SiC
",
Mechanics of Materials,(2020),
148, 103473.
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| [ online]
| [local PDF]
| [ResearchGate (preprint)]
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[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
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Scripta Materialia,(2020),
187, 291.
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| [ online]
| [local PDF]
| [ResearchGate (preprint)]
| ( IF=5.079 )
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[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
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Nanotechnology,(2020),
31,425701.
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[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 )
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[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.
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| [ online]
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| ( IF=6.707 )
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[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
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Catalysis Science & Technology,(2020),
10, 2047--2056.
| [DOI: 10.1039/C9CY02428J ]
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| [ResearchGate]
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[J135]
Q. Qin, T. Sun, H. Wang, P. Brault, H. An, X. Lu,
Q. Peng
*,
"Adsorption and Diffusion of Hydrogen in Carbon Honeycomb
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Nanomaterials,(2020),
10,344.
| [DOI: 10.3390/nano10020344 ]
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[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]
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[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.
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| [ online]
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| [ ResearchGate ]
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[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 ]
<--!>
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[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.
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| [ ResearchGate ]
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[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
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Journal of Physics: Condensed Matter,(2020),
32, 085702.
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| [ ResearchGate ]
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[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.
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| [ online ]
| [local PDF]
| [ ResearchGate ]
| ( IF=6.707 )
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[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.
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| [ online ]
| [ Local PDF ]
| [ ResearchGate ]
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[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 ]
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| [ ResearchGate ]
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[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 ]
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| [local PDF]
| [ResearchGate]
2019(37)
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[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 ]
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[J124]
Q. Peng
*,
"Graphene Mechanics
",
Crystals,(2019),
9, 636.
| [DOI: 10.3390/cryst9120636 ]
| [ online ]
| [ Local PDF ]
| [ ResearchGate ]
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[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 )
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[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.
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| [ online ]
| [ Local PDF ]
| [ ResearchGate ]
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[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 ]
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| [ ResearchGate ]
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[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 ]
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[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 ]
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| [ ResearchGate ]
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[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 ]
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| [ ResearchGate ]
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[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 ]
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| [ ResearchGate ]
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[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 ]
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[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]
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[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 ]
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[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 ]
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| [ ResearchGate ]
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[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]
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[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]
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| [local PDF]
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[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 ]
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| [ResearchGate]
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[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.
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[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 )
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[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
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Crystals,(2019),
9(5), 238.
| [DOI: 10.3390/cryst9050238]
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| [ResearchGate]
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[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 )
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[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 )
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[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 ]
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| [ResearchGate]
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[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]
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[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 )
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[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.
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| [ online (open access) ]
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| [ResearchGate]
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[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 ]
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[J099]
Q. Qin, H. An, C. He, X. Lu,
Q. Peng*,
"Anisotropic and temperature dependent mechanical properties of carbon honeycomb",
Nanotechnology,(2019),
30,325704.
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| [ online ]
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| [ResearchGate]
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[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) ]
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[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]
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[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]
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[J095]
H. Wang, Q. Cao,
Q. Peng*,
S. Liu,
"Atomistic Study of Mechanical behaviors of Carbon Honeycombs",
Nanomaterials,(2019),
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Materials,(2019),
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Physica Status Solidi (RRL) - Rapid Research Letters,(2019),
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Nanoscale,(2019),
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| [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 )
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[J087]
L. Xie, H. An,
Q. Peng*,
Q. Qin, Y. Zhang,
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Materials,(2018),
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S. Lei, Q. Cao, X. Geng, Y. Yang, S. Liu,
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Crystals,(2018),
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K. Lu, Y. He, C. Huo, W. Guo,
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The Journal of Physical Chemistry C,(2018),
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W. Wang, J. Wang, H. Yi, W. Qi,
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Jounral of Nuclear Materials,(2018),
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N. Chen,
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Journal of Nuclear Materials,(2018),
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Materials Letters,(2018),
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Materials Research Letters,(2018),
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Journal of Alloys and Compounds,(2018),
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J. Jin,
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A. Gaul,
Q. Peng*,
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G. Ramanath,
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Q. Peng*,
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G. Wang,
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2016(14)
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Y. Ouyang, Y. Xie, Z. Zhang,
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L. Zheng, X. Liu, Y. Meng, Y. Zhou, W. Guo,
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Physical Chemistry Chemical Physics,(2016),
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S. Ye, Q. Cao, Q. Wang, T. Wang,
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Q. Peng*,
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Q. Peng,
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W.P. Guo,
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Y. Yang,
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Y. Li,
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ACS Editors' Choice
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Q. Peng*,
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J. Lian,
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X. Liu,
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Q. Peng,
A. Dearden,
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Y. Yang,
Y. Li,
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Y. Ding,
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Q. Peng,
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Q. Peng,
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Z. Qian,
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W. Wang,
Q. Peng,
Y. Dai,
Z. Qian,
S. Liu,
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Q. Sun,
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Y. Dai,
W. Wang,
C. Gui,
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Q. Peng,
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Computational Materials Science,(2016),
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Y. Dai,
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W. Wang,
Q. Sun,
Q. Peng,
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Z. Zhang,
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Q. Peng,
Y. Chen,
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Nanotechnology,(2015),
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Q. Peng*,
L. Han,
J. Lian,
X. Wen,
S. Liu,
Z. Chen,
N. Koratkar,
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Physical Chemistry Chemical Physics,
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G. Wang *,
Q. Peng*,
G. R. Liu,
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S. De,
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RSC Advances,(2015), 5, 55892--55900.
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Q. Peng*,
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Z. Zhang,
Y. Xie,
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Q. Peng*,
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C. Huang,
X. Wen,
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Nanoscale,(2015), 7, 9975--9979.
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Q. Peng*, Z. Chen and S. De,
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Mechanics of Advanced Materials and Structures,(2015), 22, 717--721.
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Q. Peng*,
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S. Liu,
Z. Chen,
J. Lian,
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Mechanical properties and stabilities of g-ZnS monolayers
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RSC Advances,
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Q. Peng*,
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Z. Chen,
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Physical Chemistry Chemical Physics,
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G. Wang, G.R. Liu, Q. Peng, S. De, D.L. Feng, M.B. Liu,
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2014(5)
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Q. Peng*
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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
).
-
[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
)
-
[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]
-
[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)
-
[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]
-
[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
)
-
[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]
-
[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]
-
[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]
-
[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]
-
[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]
-
[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]
-
[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]
-
[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]
-
[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
)
-
[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
)
-
[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)
-
[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]
-
[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]
-
[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
)
-
[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]
-
[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]
-
[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)
-
[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]
-
[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)
-
[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]
-
[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]
-
[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]
-
[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]
-
[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)
-
[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"]
-
[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)
-
[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]
-
[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]
-
[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]
-
[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]
-
[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]
-
[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)
-
[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]
-
[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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