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 161; H-index 30; H10: 67; total citations 3214; top citation 288.
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: 153)
Mean Impact Factor: (IF) = 4.0
* 101 of them are first-author and/or corresponding-author papers.
2021(11)
-
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),
accepted,06042021
| ( 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=6.182 )
-
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),
published online,
| [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=6.182 )
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=6.182 )
-
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 ]
=========================== before KFUPM =============================
-
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=6.182 )
-
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=6.182 )
-
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" ]
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L. Xie, H. An,
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W. Wang, J. Wang, H. Yi, W. Qi,
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W. Wang, H. Xie, X. Yang, J. Li,
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Materials Letters,(2018),
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Q. Peng,
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H. Huang, X. Tang, F. Chen, F. Gao,
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Advanced Materials,(2018),
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R. Li*, S. Wang, and
Q. Peng*,
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X. Tao, P. Yao, W. Wei, H. Chen, Y. F. Ouyang, Y. Du, Y. Yuan,
Q. Peng,
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J. Jin,
P. Yang,
J. Cao,
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Q. Peng*,
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Nanomaterials,(2018),
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Y. F. Ouyang, J. Wu, M. Zheng, H. Chen, X. Tao, Y. Du,
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Computational Materials Science,(2018),
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L. Wang, J. Jin, J. Cao, P. Yang,
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Y. F. Ouyang, H. M. Chen, X. M. Tao, F. Gao,
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Physical Chemistry Chemical Physics,(2018),
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K. Lu, C. Hou, W. Guo, X. Liu, Y. Zhou,
Q. Peng*,
Y. Yang, Y. Li, X. Wen,
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Physical Chemistry Chemical Physics,(2018),
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Q. Cao, J. Zhang, J. Du, H. Zhao, S. Liu,
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Q. Peng*,
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A. Gaul,
Q. Peng*,
D.J. Singh,
G. Ramanath,
T. Borca-Tasciuc,
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B. Deng, J. Hou, H. Zhu, S. Liu, L. Liu, Y. Shi, and
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Q. Peng*,
X. Sun, H. Wang, Y. Yang, X. Wen, C. Huang, S. Liu, and S. De,
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D. Cao, H. Li,. H. Ge, M. Ramos,
Q. Peng,
A. Dearden,
Z. Cao,
Y. Yang,
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X. Wen,
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RSC Advances,(2017),
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G. Wang,
G. R. Liu,
Q. Peng,
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S. De,
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International Journal of Computational Methods,(2017),
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2016(14)
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Y. Ouyang, Y. Xie, Z. Zhang,
Q. Peng*,
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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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Z. Zhang,
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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,
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ACS Editors' Choice
)
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Q. Peng*,
W. Ji,
J. Lian,
F. Gao,
S. Peng,
H. Huang,
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X. Liu,
S. Zhao,
Y. Meng,
Q. Peng,
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C. Huo,
Y. Yang,
Y. Li,
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Y. Ding,
Q. Peng,
L. Gan, R. Wu, X. Ou, Q. Zhang, and Z. Luo,
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Z. Zhang,
Y. Xie,
Q. Peng,
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Scientific Reports,(2016),
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W. Wang,
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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Y. Dai,
S. Li,
Q. Sun,
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Y. Dai,
W. Wang,
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Q. Peng,
S. Liu,
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Computational Materials Science,(2016),
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Y. Dai,
S. Li,
H. Gao,
W. Wang,
Q. Sun,
Q. Peng,
C. Gui,
Z. Qian,
S. Liu,
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2015(10)
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Z. Zhang,
Y. Xie,
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,
and S. De,
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Physical Chemistry Chemical Physics,
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G. Wang *,
Q. Peng*,
G. R. Liu,
and
S. De,
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RSC Advances,(2015), 5, 55892-55900,
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Q. Peng*,
Rahul,
G. Wang,
G. R. Liu,
S. Grimme,
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"Predicting Elastic Properties of beta-HMX from First-principles calculations
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The Journal of Physical Chemistry B,(2015),
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Z. Zhang,
Y. Xie,
Q. Peng,
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A. K. Dearden,
X. Chen,
C. Huang,
X. Wen,
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Nanoscale,(2015), 7, 9975--9979,
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IF=7.760
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Mechanics of Advanced Materials and Structures
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- Q. Peng*,
L. Han, X. Wen,
S. Liu,
Z. Chen,
J. Lian,
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- Q. Peng*,
L. Han, X. Wen,
S. Liu,
Z. Chen,
J. Lian,
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"Mechanical properties and stabilities of alpha-Boron monolayers
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Physical Chemistry Chemical Physics,
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2014(5)
- Q. Peng*
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| (
IF=7.760
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Properties of β-HMX under Hydrostatic Pressures: A DFT-D2 study",
Physical Chemistry Chemical Physics,
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W. Ji, J. Lian, X. Chen, H. Huang, F. Gao, and S. De,
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IF=5.228
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2013(13)
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Physical Chemistry Chemical Physics,
(2013), 15, 19427--19437.
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| (
IF=4.493
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Physical Review B, 88, 104109 (2013).
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- 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
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"A First-principles Study of the Mechanical Properties of g-GeC",
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| [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]
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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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Mechanics of Materials
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Acknowledgement