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 177; H-index 31; H10: 78; total citations 3619; top citation 323.
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: 169)
Mean Impact Factor: (IF) = 4.0
^* 109 of them are first-author and/or corresponding-author papers.

2022(4)

M. Younas, T.A. Kandiel, A. Rinaldi, Q. Peng ^*, A. Al-Saadi, "Ambient-environment Processed Perovskite Solar Cells: a Review ", published online, | [ DOI: 10.1016/j.mtphys.2021.100557 ] | [Materials Today Physics,(2022), | [ResearchGate]
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]
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]
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,(2022), 889,161614 | [ DOI:10.1016/j.jallcom.2021.161614] | [ online] | [local PDF]
| [ResearchGate]

2021(24)
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]
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]
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 )
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]
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]
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]
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]
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]
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] | [ResearchGate] | [local PDF]
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] | [ResearchGate] | [local PDF]
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] | [ResearchGate] | [open access] | [local PDF] | ( IF=6.289 )
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] | [ResearchGate] | [local PDF]
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, 274. | [ DOI:10.3389/fchem.2021.670833] | [ online] | [ResearchGate] | [local PDF] | ( IF=4.0 )
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] | [ResearchGate] | [local PDF] | ( IF=6.707 )
Q. Peng ^*, "Performance of SCAN meta-GGA functionals on nonlinear mechanics of Graphene-like g-SiC ", Crystals,(2021), 11,120. | [ https://doi.org/10.3390/cryst11020120] | [ online] | [ResearchGate] | [local PDF]
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] | [ResearchGate] | [local PDF]
Q. Peng ^*, S. Peng, Q. Cao, "Ultrahigh ballistic resistance of twisted bilayer graphene ", Crystals,(2021), 11,206. | [DOI: 10.3390/cryst11020206] | [ online] | [ResearchGate] | [local PDF]
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] | [ResearchGate] | [local PDF]
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] | [ResearchGate] | [local PDF]
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 | [ https://doi.org/10.3390/nano11010158] | [ online] | [ResearchGate] | [local PDF]
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]
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]
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)
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]
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)]
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 )
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 (preprint)]
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 )
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 )
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]
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]
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]
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 ]
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 ] <--!>
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 ]
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 ]
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] | ( IF=6.707 )
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 ]
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 ]
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)
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 ] | [ ResearchGate ] | [ Featured on cover ]
Q. Peng ^*, "Graphene Mechanics ", Crystals,(2019), 9, 636 | [DOI: 10.3390/cryst9120636 ] | [ online ] | [ Local PDF ] | [ ResearchGate ]
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 )
Y. Li, R. Li, Q. Peng ^*, "Enhanced surface bombardment resistance of the CoNiCrFeMn high entropy alloy under extreme irradiation flux", Nanotechnology,(2019), 31, 025101 | [DOI: 10.1088/1361-6528/ab473f] | [ online ] | [ Local PDF ] | [ ResearchGate ]
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 ]
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 ]
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 ]
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 ]
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 ]
P. He, Q. Cao, P. Wang, H. Wang, S. Zheng, S. Lei, S. Liu, Q. Peng ^*, "Grain Boundary Regulates Friction Behaviors between Graphene and Gold Substrate", Crystals,(2019), 9,418. | [DOI: 10.3390/cryst9080418 ] | [ online ] | [ ResearchGate ] | [local PDF]
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]
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 ]
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 ]
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]
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]
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]
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 vdw_kernel.bindat file:
```
GGA      = MK
LUSE_VDW = .TRUE.
PARAM1   = 0.1234
PARAM2   = 1.05
Zab_vdW  = -1.8867
AGGAC    = 0.0000
LASPH = .TRUE.
```
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 )
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]
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 )
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 )
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]
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]
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 )
W. Wang, C. He, X. Lu, and Q. Peng^*, "The temperature-sensitive anisotropic negative Poisson ratio of carbon honeycomb", Nanomaterials,(2019), 9,487 | [DOI: 10.3390/nano9040487 ] | [ online (open access) ] | [local PDF] | [ResearchGate]
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 ]
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]
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]
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]
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]
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]
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]
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]
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 )
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]
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]
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)
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 ]
|
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]
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]
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]
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]
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]
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]
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]
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]
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]
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] )
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 )
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]
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 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]
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]
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 )
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)
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]
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, 2018 | [DOI: 10.1016/j.jnucmat.2018.08.053] | [ online ] | [local PDF]
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]
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]
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]
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]
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 )
K. Lu, C. Hou, W. Guo, X. Liu, Y. Zhou, Q. Peng^*, Y. Yang, Y. Li, X. Wen, "Dnomaterialsevelopment of Reactive Force Field for Fe-C interaction to Visit Carburization of Iron ", Physical Chemistry Chemical Physics,(2018), 20, 775-783 | [DOI: 10.1039/C7CP05958B] | [online ] | [local PDF] | ( IF=4.123 )
Q. Cao, J. Zhang, J. Du, H. Zhao, S. Liu, and Q. Peng^*, "Athermally Repair Nanoscale Defects in Optical Materials Using Femtosecond Laser ", Nanoscale,(2017), 9, 17233 - 17240. | [DOI: 10.1039/C7NR01599B] | [online ] | [local PDF] | (IF=7.367) | [ Featured on cover ]
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 )
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 )
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=8.013 )
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]
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)
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]
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 )
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 )
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 )
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(10) pp 5132--5144, | [DOI: 10.1021/acs.jctc.6b00640] | [online] | [local PDF] | ( IF=5.301 ) | ( ACS Editors' Choice )
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]
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 )
Y. Ding, Q. Peng, L. Gan, R. Wu, X. Ou, Q. Zhang, and Z. Luo, "Stacking modes 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 )
Z. Zhang, Y. Xie, Q. Peng, Y. Chen, "A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 nanoribbons ", Scientific Reports,(2016), 6, 21639 | [DOI: 10.1038/srep21639] | [online] | [local PDF] | ( IF=5.228 )
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]
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]
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]
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]
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)
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 )
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 )
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]
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]
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]
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 )
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]
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]
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(3), 2160 - 2168 | [DOI: 10.1039/C4CP04050C] | [online] | [local PDF] | ( IF=4.493 ).
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)
Q. Peng^* and S. De, "Elastic limits of silicane", Nanoscale,(2014), 6, 12071--12079 | [DOI: 10.1039/C4NR01831A] | [online] | [local PDF] | [bibtex] | ( IF=7.760 ) .
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 ).
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. | [online (open access)] | [local PDF] | [DOI:10.1038/srep05735] | [bibtex] | ( IF=5.228 )
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]
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)
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]
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 )
Y. Sun, Q. Peng, and G. Lu, "Quantum mechanical modeling of hydrogen assisted cracking in aluminum", Physical Review B, 88, 104109 (2013). | [DOI:10.1103/PhysRevB.88.104109] | [online] | [local PDF] | [bibtex]
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]
Q. Peng^*, J. Crean, A. Dearden, C. Huang, X. Wen, S. P. A. Bordas, and S. De, "Defect engineering of 2D monatonic-layer materials", Modern Physics Letters B, (2013) 27, 1330017. | [DOI:10.1142/S0217984913300172] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Chen, W. Ji and S. De, "Chemically Tunning Mechanics of Graphene by BN", Advanced Engineering Materials, (2013), 15, 718--727. | [DOI:10.1002/adem.201300033] | [online] | [local PDF] | [bibtex]
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]
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]
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]
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, 437, 293--296 (2013) | [DOI:10.1016/j.jnucmat.2013.02.013] | [online] | [local PDF] | [bibtex]
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, 15, 2003--2011 (2013). | [DOI:10.1039/C2CP43360E] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )
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,5,695--703 (2013), | [DOI:10.1039/C2NR32366D] | [online] | [local PDF] | [bibtex] | ( IF=7.760 )
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, 68, 320--324 (2013) | [DOI:10.1016/j.commatsci.2012.10.019] | [online] | [local PDF] | [bibtex]

2012(6)
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, 2, 76--84 (2012), | [DOI:10.4236/mnsms.2012.24009] | [online] | [local PDF] | [bibtex]
Q. Peng^*, A. Zamiri, W. Ji and S. De, "Elastic Properties of Hybrid Graphene/Boron Nitride Monolayer", Acta Mechanica, 223, 2591--2596 (2012) | [DOI:10.1007/s00707-012-0714-0] | [online] | [local PDF] | [bibtex]
Q. Peng^*, W. Ji and S. De, "Mechanical Properties of Graphyne Monolayer: A First-Principles Study", Physical Chemistry Chemical Physics, 14, 13385-13391 (2012). | [DOI:10.1039/C2CP42387A] | [online] | [local PDF] | [bibtex] | ( IF=4.493 )
Q. Peng^*, W. Ji, H. Huang and S. De, "Stability of Self-interstitials in hcp-Zr", Journal of Nuclear Materials, 429, 233--236 (2012). | [DOI:10.1016/j.jnucmat.2012.06.010] | [online] | [local PDF] | [bibtex]
Q. Peng^*, W. Ji and S. De, "Mechanical Properties of the Hexagonal Boron Nitride Monolayer: ab initio Study", Computational Materials Science, 56, 11--17 (2012) | [DOI:10.1016/j.commatsci.2011.12.029] | [online] | [local PDF] | [bibtex] | [Most Cited Computational Materials Science Articles] | [screen snapshot]
Q. Peng^* and S. De, "Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures", Physica E: Low-dimensional Systems and Nanostructures, 44, 1662--1666 (2012) | [DOI:10.1016/j.physe.2012.04.011] | [online] | [local PDF] | [bibtex]

2011(2)
Q. Peng^* and R. E. Cohen, "Origin of Pyroelectricity in LiNbO3", Physical Review B, 83, 220103(R) (2011) | [DOI:10.1103/PhysRevB.83.220103] | [online] | [local PDF] | [bibtex]
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, 59, 775 (2011) | [DOI:10.1016/j.jmps.2011.01.008] | [online] | [local PDF] | [bibtex] | [" Featured Articles " in "Advances In Engineering"] | ( IF=4.289 ).

2010(5)
Y. Zhao, C. Wang, Q. Peng and G. Lu, "Error Analysis and Applications of a General QM/MM Approach", Computational Materials Science., 50, 714 (2010). | [DOI:10.1016/j.commatsci.2010.09.038] | [online] | [local PDF] | [bibtex]
X. Zhang, Q. Peng and G. Lu, "Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals.", Physical Review B, 82, 134120 (2010) | [DOI:10.1103/PhysRevB.82.134120] | [online] | [local PDF] | [bibtex]
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, 18, 075003 (2010) | [DOI:10.1088/0965-0393/18/7/075003] | [online] | [local PDF] | [bibtex]
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, 18, 055009 (2010) | [DOI:10.1088/0965-0393/18/5/055009] | [online] | [local PDF] | [bibtex]
Q. Peng^*, X. Zhang, and G. Lu, "Quantum mechanical simulations of nanoindentation of Al thin film", Computational Materials Science, 47, 769 (2010) | [DOI:10.1016/j.commatsci.2009.11.002] | [online] | [local PDF] | [bibtex]

1998-2009(2)
Q. Peng, X. Zhang, L. Hung, E. A. Carter, and G. Lu, "Quantum Simulation of Materials at Micron Scales and Beyond ", Physical Review B, 78, 054118 (2008). | [DOI:10.1103/PhysRevB.78.054118] | [online] | [local PDF] | [bibtex] | [selected as "PRB Editors Suggestions"]
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, 42, 2057-2065 (2004). | [DOI:10.1002/polb.20092] | [online] | [local PDF] | [bibtex]

B: Peer-reviewed Conference Proceedings (full paper)
(Subtotle: 6)
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,119,407 - 410, (2018) | [online] | [local PDF] | [ResearchGate]
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 1793, 050006 (2017); | [DOI:10.1063/1.4971540] | [online] | [local PDF]
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]
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, 7421, 74210B (2009). | [DOI:10.1117/12.828572] | [online] | [local PDF] | [bibtex]
G. Lu, Q. Peng, X. Zhang, L. Hung, E. A. Carter, "Quantum Simulation of Materials at Micron Scales and Beyond ", Oberwolfach Reports, Volume 5, Issue 2, 1117 (2008). | [DOI:10.4171/OWR/2008/21] | [online] | [local PDF] | [bibtex]
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, 6664, 66640S1 (2007). | [DOI:10.1117/12.734363] | [online] | [local PDF] | [bibtex]

C: Book Chapters
(Subtotle: 2)
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]
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]