080102-固体力学
0702J1-纳米科学与技术
070205-凝聚态物理

固体力学，多尺度力学，非线性力学，微结构力学，计算力学，损伤力学，断裂力学，物理力学
凝聚态物理
纳米科学与技术

2000-08--2005-12   美国康涅狄格大学   博士
1998-08--2000-08   美国纽约州立大学宾厄姆顿   硕士
1994-09--1998-07   北京大学   本科

   

2021-10~现在, 中国科学院力学研究所, 研究员,博士生导师
2020-01~2021-09,沙特阿拉伯法赫德国王石油与矿产大学, 副教授
2016-10~2019-12,美国密西根大学安娜堡, 研究员
2011-01~2016-09,美国伦斯勒理工学院, 博士后研究员
2010-01~2010-12,美国印普联大印第安纳波利斯, 博士后研究员
2007-01~2009-12,美国加州州立大学北岭, 博士后研究员
2006-01~2006-12,美国卡耐基研究所, 博士后研究员

2022-01-01-今,Applied Mechanics, 编委，客座编辑
2021-01-01-今,Nanomaterials, 编委，客座编辑
2020-12-31-今,哈尔滨工业大学深圳, 特聘教授
2019-03-01-2019-08-30,Applied Physics Reviews, 副编辑
2019-01-01-2020-12-31,Frontiers in Chemistry, 客座编辑
2018-01-01-今,Crystals, 编委，客座编辑
2015-03-01-今,Scientific Reports, 编委，主题编辑
2014-11-30-2020-12-30,武汉大学, 兼职教授

PHYS619: Projects
PHYS574: Multiscale Design of Materials
PHYS102: General Physics
PHYS630:Phase Transitions and Critical Phenomena
PHYS101: General Physics
PHYS531: Monte Carlo Simulations in Statistical Mechanics
PHYS431:Monte Carlo Simulations in Statistical Mechanics

   

（1） KACARE Fellowship, 特等奖, 研究所（学校）, 2021
（2） 力英, 研究所（学校）, 2021
（3） KACARE Fellowship, 特等奖, 研究所（学校）, 2020

（ 1 ） 一种激光模拟人声的方法, null, 2021, 第 5 作者, 专利号: CN112331227 A

（ 2 ） 一种包含拉曼光谱原位测量腔的化学气相沉积装置, 发明专利, 2019, 第 5 作者, 专利号: CN109852947A

   

[1] Xiaoting Yuan, Hai Huang, Yinghui Zhong, Bin Cai, Zhongxia Liu, Qing Peng. The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study. Materials[J]. 2023, 16(12): 4296-, https://doi.org/10.3390/ma16124296.
[2] Yuan, Xiaoze, Zhou, Yuwei, Peng, Qing, Yang, Yong, Li, Yongwang, Wen, Xiaodong. Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials. NPJ COMPUTATIONAL MATERIALS[J]. 2023, 9(1): http://dx.doi.org/10.1038/s41524-023-00967-z.
[3] Hai Huang, Longjingrui Ma, Tianci Liu, Bin Cai, Huan Li, Qing Peng. Atomistic simulations of defect clustering evolution in heavily irradiated Ti35 alloy. VACUUM. 2023, 211: http://dx.doi.org/10.1016/j.vacuum.2023.111952.
[4] Ye, Chao, Peng, Qing. Mechanical Stabilities and Properties of Graphene-like 2D III-Nitrides: A Review. CRYSTALSnull. 2023, 13(1): [5] WenTong Geng, JianBo Lin, wang vei, Qiang Gu, Qing Peng, Takahisa Ohno, Jun Nara. Displacement vorticity as the origin of moiré potentials in twisted WSe2/MoSe2 bilayers. Matter[J]. 2023, 6: 1-13, https://www.cell.com/matter/fulltext/S2590-2385(22)00645-2.
[6] Shuai Zhao, Xibei Zhang, Yong Ni, Qing Peng, Yujie Wei. Anisotropic mechanical response of a 2D covalently bound fullerene lattice. Carbon[J]. 2023, 202(2): 118-124, https://www.sciencedirect.com/science/article/abs/pii/S0008622322009241?via%3Dihub.
[7] Shi, Tan, Lyu, Sixin, Su, Zhengxiong, Wang, Yunpeng, Qiu, Xi, Sun, Dan, Xin, Yong, Li, Wenjie, Cao, Jiang, Peng, Qing, Li, Yuanming, Lu, Chenyang. Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study. JOURNAL OF APPLIED PHYSICS[J]. 2023, 133(7): http://dx.doi.org/10.1063/5.0128657.
[8] Taotao Yu, Jianyu Li, Mingjun Han, Yinghe Zhang, Haipeng Li, Qing Peng, Ho-kin Tang. Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation. Nanomaterials[J]. 2023, 13(13): 1936-, https://doi.org/10.3390/nano13131936.
[9] Hong-jie Pang, Hao Yu, Wei-Jian Li, Peng-Fei Qiu, Qing Peng, Xiao-Jia Chen. Topological states of thermoelectric Yb-filled skutterudites. Physical Review B[J]. 2023, 107: 125202-, [10] Shen, Guichang, Li, Linxian, Tang, Shuai, Jin, Jianfeng, Chen, XiaoJia, Peng, Qing. Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study. CRYSTALS[J]. 2023, 13(2): http://dx.doi.org/10.3390/cryst13020224.
[11] Taotao Yu, Jianyu Li, Ziqiang Yang, Haipeng Li, Qing Peng, HoKin Tang. Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis. CRYSTALS[J]. 2023, 13(584): https://doaj.org/article/43620aafa5144cf3991f2064b7169039.
[12] Dereje Seifu, Qing Peng, Kit Sze, Jie Hou, Gao, Fei, Yucheng Lan. Electromagnetic Radiation Effects on MgO-Based Magnetic Tunnel Junctions: A Review. Molecules[J]. 2023, 28(10): 4151-, https://doi.org/10.3390/molecules28104151.
[13] Qing Peng, Xiaoze Yuan, Shuai Zhao, Yuwei Zhou, Xiaodong Wen, Xiaojia Chen. Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx. COMPUTATIONAL MATERIALS SCIENCE. 2023, 226: http://dx.doi.org/10.1016/j.commatsci.2023.112260.
[14] Huang, Hai, Yuan, Xiaoting, Ge, Xiaoxin, Peng, Qing. Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni-Graphene Interface: Molecular Dynamics Simulations. CRYSTALS[J]. 2023, 13(2): http://dx.doi.org/10.3390/cryst13020198.
[15] Song, Miaomiao, Jin, Jianfeng, Wang, Lu, Li, Shaojie, Wang, Huiming, Tang, Shuai, Peng, Qing. Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study. CRYSTALS[J]. 2023, 13(1): [16] Hai Huang, Yinghui Zhong, Bin Cai, Jiefang Wang, Zhongxia Liu, Qing Peng. Size- and temperature-dependent thermal transport across a Cu−diamond interface: Non-equilibrium molecular dynamics simulations. SURFACES AND INTERFACES. 2023, 37: http://dx.doi.org/10.1016/j.surfin.2023.102736.
[17] Tan Shi, Xi Qiu, Yundi Zhou, Sixin Lyu, Jing Li, Dan Sun, Qing Peng, Yong Xin, Chenyang Lu. Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY. 2023, 146: 61-71, http://dx.doi.org/10.1016/j.jmst.2022.11.008.
[18] Qing Peng, Zhiwei Ma, Shixian Cai, Shuai Zhao, Xiaojia Chen, Qiang Cao, James Evans. Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth. NANOMATERIALS[J]. 2023, 13(8): 1382-, https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10145358/.
[19] Rui Li, Yidong Li, Yu Liu, Qing Peng. The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy. COMPUTATIONAL MATERIALS SCIENCE. 2023, 225: http://dx.doi.org/10.1016/j.commatsci.2023.112185.
[20] Qi, Penghao, Zhu, Hanxing, Borodich, Feodor, Peng, Qing. A Review of the Mechanical Properties of Graphene Aerogel Materials: Experimental Measurements and Computer Simulations. MATERIALSnull. 2023, 16(5): http://dx.doi.org/10.3390/ma16051800.
[21] Qing Peng, Shuai Zhao, Xiaoze Yuan, Xiao-Jia Chen. Elasticity of Mg3Bi2-xSbx. Materials[J]. 2022, 15(20): 7161-, https://www.mdpi.com/1996-1944/15/20/7161.
[22] Lingyun Qian, Honggang Bao, Rui Li, Qing Peng. The atomistic insights of chemical complexity effect on irradiation resistance of high entropy alloys. Materials Advances[J]. 2022, 3: 1680-, [23] Cao, Jingyi, Jin, Jianfeng, Li, Shaojie, Wang, Mingtao, Tang, Shuai, Peng, Qing, Zong, Yaping. Effect of Microstructure on the Onset Strain and Rate per Strain of Deformation-Induced Martensite Transformation in Q&P Steel by Modeling. MATERIALS[J]. 2022, 15(3): http://dx.doi.org/10.3390/ma15030952.
[24] Miaomiao Song, Jianfeng Jin, Lu Wang, Shaojie Li, Huiming Wang, Shuai Tang, Qing Peng. Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study. CRYSTALS[J]. 2022, 13: 27-, https://doi.org/10.3390/cryst13010027.
[25] Shuai Tang, Jiamin Liu, Linxian Li, Xiping Wen, Qing Peng, Zhenyu Liu, Guodong Wang. First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel. Journal of Materials Engineering[J]. 2022, 50(5): 172-1, http://jme.biam.ac.cn/EN/10.11868/j.issn.1001-4381.2021.000278.
[26] Chao ye, Qing Chang, Pengfei Lei, Wenhui Dong, Qing Peng. Microstructure evolution in Si+ ion irradiated and annealed Ti3SiC2 MAX phase. Journal of the American Ceramic Society[J]. 2022, https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.18510.
[27] Hong-jie Pang, Liu-Cheng Chen, Hao Yu, Peng-Fei Qiu, Guo-Hua Zhong, Qing Peng, Xiao-jia Chen. Hybridization driven strong anharmonicity in Yb-filled skutterudite. PHYSICAL REVIEW B[J]. 2022, 105: 094115-, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.094115.
[28] Trevor Wavrunek, Qing Peng, Nidal Abu-Zahra. Mechanical Properties and Buckling of Kagome Graphene under Tension: A Molecular Dynamics Study. Crystals[J]. 2022, 12: 292-, https://www.mdpi.com/2073-4352/12/2/292.
[29] Tan Shi, Zhengxiong Su, Jing Li, Chenguang Liu, Jinxue Yang, Xinfu He, Di Yun, Qing Peng, Chenyang Lu. Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion. Acta Materialia[J]. 2022, 229: 117806-, [30] Gao, Fei, Qing Peng, Danhong Huang. Abnormal radiation resistance via direct-amorphization-induced defect recovery in HgTe. Applied Physics Letters[J]. 2022, 120: 012101-, https://aip.scitation.org/doi/10.1063/5.0072285.
[31] Hao Yu, Liu-Cheng Chen, Hong-jie Pang, Peng-Fei Qiu, Qing Peng, Chen, Xiao-Jia. Temperature-dependent phonon anharmonicity and thermal transport in CuInTe2. Physical Review B[J]. 2022, 105: 245204-, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.245204.
[32] Yu Liu, Rui Li, Qing Peng. The preexisting edge dislocations as recombination center of point defects enhancing irradiation tolerance in CoCrCuFeNi high entropy alloy. MATERIALIA[J]. 2022, 21: [33] Umar, Mustapha, Nnadiekwe, Chidera C, Haroon, Muhammad, Abdulazeez, Ismail, Alhooshani, Khalid, AlSaadi, Abdulaziz A, Peng, Qing. A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery. NANOMATERIALS[J]. 2022, 12(8): http://dx.doi.org/10.3390/nano12081280.
[34] Hassan Almousa, Qing Peng, Abduljabar Q. Alsayoud. A Molecular Dynamics Study of the Stability and Mechanical Properties of a Nano-Engineered Fuzzy Carbon Fiber Composite. Crystals[J]. 2022, 6(2): 54-, https://www.mdpi.com/2504-477X/6/2/54.
[35] Kuixin Lin, Meng Zeng, Hongmei Chen, Xiaoma Tao, Yifang Ouyang, Yong Du, Qing Peng. Dynamic strength, reinforcing mechanism and damage of ceramic metal composites. INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES. 2022, 231: http://dx.doi.org/10.1016/j.ijmecsci.2022.107580.
[36] Rui Li, Ben An, Jiahao Liu, Qing Peng. Modulating Directional Movement of Graphene Nanoflake Using a Channel. Crystals[J]. 2022, 12(12): 1830-, https://www.mdpi.com/2073-4352/12/12/1830.
[37] Chenguang Liu, Qing Peng, Tan Shi, Gao, Fei, yuhong li. Physical properties and radiation tolerance of high-entropy pyrochlores Gd2(Ti0.25Zr0.25Sn0.25Hf0.25)2O7 and individual pyrochlores Gd2X2O7 (X= Ti, Zr, Sn, Hf) from first principles calculations. Scripta Materialia[J]. 2022, 220: 114898-, https://www.sciencedirect.com/science/article/abs/pii/S1359646222003943?via%3Dihub.
[38] Mingtao Wang, Yongkai Xu, Jinlong Hu, Feng Fang, Jianfeng Jin, Qing Peng. Phase-Field Simulation on the Effect of Second-Phase Particles on Abnormal Growth of Goss Grains in Fe-3%Si Steels. Nanomaterials[J]. 2022, 12(23): 4148-, https://www.mdpi.com/2079-4991/12/23/4148.
[39] Shuai Tang, Lin-xian Li, Qing Peng, Hai-le Yan, Ming-hui Cai, Jian-ping Li, Zhen-yu Liu, Guo-dong Wang. First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide. Physical Chemistry Chemical Physics[J]. 2022, https://doi.org/10.1039/D2CP02425J.
[40] Abdulazeez, Ismail, Peng, Qing, AlHamouz, Othman Charles S, Khaled, Mazen, AlSaadi, Abdulaziz A. Evaluation of the inhibition performance of piperazine-based polyurea towards mild steel corrosion: The role of keto-enol tautomerization. JOURNAL OF MOLECULAR STRUCTURE[J]. 2022, 1248: http://dx.doi.org/10.1016/j.molstruc.2021.131485.
[41] Li, Xiaolong, Lu, Yanxia, Peng, Qing, Liu, Yuelin, Yang, Kunjie, Xu, Chunping, Gao, Fei, Li, Yuhong, Liu, Chenguang. Ab initio investigation of properties and mobility of helium defects in La2Sn2O7 pyrochlore. NUCLEAR MATERIALS AND ENERGY[J]. 2022, 30: https://doaj.org/article/77ec39c953894479850b6304b9f904ab.
[42] Zuo-Yuan Dong, Yan Zhou, Xin-Qian Chen, Wei-Jian Li, Zi-Yu Cao, Chen Luo, Zhong, Guo-Hua, 彭庆, Xing Wu, Chen, Xiao-Jia. Effect of low-frequency optical phonons on the thermal conductivity of 2 H molybdenum disulfide. Physical Review B[J]. 2022, 105: 184301-, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.184301.
[43] Yue Chen, Zhongwei Hu, Yiqing Yu, Zhiyuan Lai, Jiegang Zhu, Xipeng Xu, Qing Peng. Processing and machining mechanism of ultrasonic vibration-assisted grinding on sapphire. MATERIALSSCIENCEINSEMICONDUCTORPROCESSING[J]. 2022, 142: 106470-, [44] Hassan Almousa, Qing Peng, Abduljabar Q Alsayoud. A Molecular Dynamics Study of the Stability and Mechanical Properties of a Nano-Engineered Fuzzy Carbon Fiber Composite. JOURNAL OF COMPOSITES SCIENCE[J]. 2022, 6(54): https://doaj.org/article/aef0f9465f054d618857c40a8278e3f9.
[45] Han Yan, Xiong Xu, Peng Li, Peijie He, Qing Peng, Can Ding. Aluminum Doping Effect on Surface Structure of Silver Ultrathin Films. MATERIALS[J]. 2022, 15(648): [46] Zhongwei Hu, Yue Chen, Zhiyuan Lai, Yiqing Yu, Xipeng Xu, Qing Peng, Long Zhang. Coupling of double grains enforces the grinding process in vibration-assisted scratch: Insights from molecular dynamics. JOURNALOFMATERIALSPROCESSINGTECHNOLOGY[J]. 2022, [47] Lin, Kuixin, Zeng, Meng, Chen, Hongmei, Tao, Xiaoma, Ouyang, Yifang, Du, Yong, Peng, Qing. Dynamic strength, reinforcing mechanism and damage of ceramic metal composites. INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES[J]. 2022, 231: http://dx.doi.org/10.1016/j.ijmecsci.2022.107580.
[48] Jingyi Cao, Jianfeng Jin, Shaojie Li, Mingtao Wang, Shuai Tang, Qing Peng, Yaping Zong, Andrea Di Schino. Effect of Microstructure on the Onset Strain and Rate per Strain of Deformation-Induced Martensite Transformation in Q&P Steel by Modeling. MATERIALS[J]. 2022, 15(3): 952-, https://doi.org/10.3390/ma15030952.
[49] Boyang Zhang, Rui Li, Qing Peng. Controlling CNT-Based Nanorotors via Hydroxyl Groups. Nanomaterials[J]. 2022, 12(19): 3363-, https://doi.org/10.3390/nano12193363.
[50] Shuai Tang, Lin-xian Li, Qing Peng, Hai-le Yan, Ming-hui Cai, Jian-ping Li, Zhen-yu Liu, Guo-dong Wang. Correction: First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide. Physical Chemistry Chemical Physics[J]. 2022, 24: 22332-, https://doi.org/10.1039/D2CP90165J.
[51] Sun, Zhi Hui, Zhang, Jie, Xin, Gao Xin, Xie, Lu, Yang, Li Chun, Peng, Qing. Tensile mechanical properties of CoCrFeNiTiAl high entropy alloy via molecular dynamics simulations. INTERMETALLICS[J]. 2022, 142: http://dx.doi.org/10.1016/j.intermet.2021.107444.
[52] Chao Ye, Qing Peng. Mechanical Stabilities and Properties of Graphene-like 2D III-Nitrides: A Review. CRYSTALS[J]. 2022, 13: 12-, https://doi.org/10.3390/cryst13010012.
[53] Wudil, Y S, Peng, Q, Alsayoud, A Q, Gondal, M A. Hydrostatic pressure-tuning of thermoelectric properties of CsSnI3 perovskite by first-principles calculations. COMPUTATIONAL MATERIALS SCIENCE[J]. 2022, 201: http://dx.doi.org/10.1016/j.commatsci.2021.110917.
[54] Li, Yangen, Du, JunPing, Yu, Peijun, Li, Rui, Shinzato, Shuhei, Peng, Qing, Ogata, Shigenobu. Chemical ordering effect on the radiation resistance of a CoNiCrFeMn high-entropy alloy. COMPUTATIONAL MATERIALS SCIENCE[J]. 2022, 214: http://dx.doi.org/10.1016/j.commatsci.2022.111764.
[55] Jiangxin Liu, Chao Wu, Yuee Xie, Xiaohong Yan, Qing Peng, Yuanping Chen. Concurrence of auxetic effect and topological phase transition in 2D phosphorous nitride. Applied Physics Letters[J]. 2022, 121: 063101-, https://doi.org/10.1063/5.0096247.
[56] Peng, Qing. First-Principles Insights on the Formation Mechanism of Innermost Layers of Solid Electrolyte Interphases on Carbon Anodes for Lithium-Ion Batteries. NANOMATERIALS[J]. 2022, 12(20): http://dx.doi.org/10.3390/nano12203654.
[57] Jin, Yanan, Huang, Hai, Zhong, Yinghui, Yuan, Xiaoting, Li, Huan, Lou, Ding, Xie, Kun, Liu, Zhongxia, Cai, Bin, Peng, Qing. Role of interface on irradiation damage of Cu-diamond composites using classical molecular dynamics simulations. CERAMICS INTERNATIONAL[J]. 2022, 48(12): 16813-16824, http://dx.doi.org/10.1016/j.ceramint.2022.02.232.
[58] Wang, Pengjie, Cao, Qiang, Lan, Yucheng, Zhu, Hanxing, Liu, Sheng, Peng, Qing. Nanostructuring enforced sandwich-tubular CNT-Cu interconnects. COMPOSITE STRUCTURES[J]. 2021, 278: http://dx.doi.org/10.1016/j.compstruct.2021.114705.
[59] Wang, Pengjie, Cao, Qiang, Liu, Sheng, Peng, Qing. Surface strengthening of stainless steels by nondestructive laser peening. MATERIALS & DESIGN[J]. 2021, 205: http://dx.doi.org/10.1016/j.matdes.2021.109754.
[60] Chen, Yue, Hu, Zhongwei, Jin, Jianfeng, Li, Lun, Yu, Yiqing, Peng, Qing, Xu, Xipeng. Molecular dynamics simulations of scratching characteristics in vibration-assisted nano-scratch of single-crystal silicon. APPLIED SURFACE SCIENCE[J]. 2021, 551: http://dx.doi.org/10.1016/j.apsusc.2021.149451.
[61] Younas, Muhammad, Kandiel, Tarek A, Rinaldi, Ali, Peng, Qing, AlSaadi, Abdulaziz A. Ambient-environment processed perovskite solar cells: A review. MATERIALS TODAY PHYSICSnull. 2021, 21: http://dx.doi.org/10.1016/j.mtphys.2021.100557.
[62] Lu, Yanxia, Peng, Qing, Liu, Chenguang. Ab Initio Investigation of Helium Mobility in La2Zr2O7 Pyrochlore. CRYSTALS[J]. 2021, 11(6): [63] Lu, Kuan, Luo, Dan, He, Yurong, Huo, ChunFang, Zhou, Yuwei, Guo, WenPing, Peng, Qing, Yang, Yong, Li, YongWang, Wen, XiaoDong. Sintering enhances turn-over frequency of nanoparticles: A case study of FexCy catalyst using reactive MD simulations. APPLIED SURFACE SCIENCE[J]. 2021, 570: http://dx.doi.org/10.1016/j.apsusc.2021.151018.
[64] Li, Rui, Liu, Jiahao, Zheng, Xu, Peng, Qing. Achieve 100% transmission via grafting hydroxyl groups on CNT nanomotors. CURRENT APPLIED PHYSICS[J]. 2021, 29: 59-65, http://dx.doi.org/10.1016/j.cap.2021.06.005.
[65] YuBing Liu, Kuan Lu, xingchen liu, jinjia liu, Wen-ping Guo, Wei Chen, Qing Peng, Yu-wei Song, Yong Yang, yong-wang li, xiao-dong wen. C2 weakens turn over frequency during melting of FexCy: insights from reactive MD simulations Check for updates. New Journal of Chemistry[J]. 2021, 46: 282-293, https://pubs.rsc.org/en/content/articlelanding/2022/NJ/D1NJ05114H.
[66] Ya Bai, Jinjia Liu, Pengju Ren, wenping guo, Tao Wang, Wei Chen, Xingchen Liu, Qing Peng, Yu-Fei Song, Yong Yang, yong-wang li, Xiao-Dong Wen. Oxygen Adsorption-Induced Morphological Evolution of Hägg Iron Carbide at High Oxygen Chemical Potentials. J. Phys. Chem. C[J]. 2021, [67] PengJie Wang, Qiang Cao, Sheng Liu, Qing Peng. Fragility under shocking: molecular dynamics insights into defect evolutions in tungsten lattice. 钨科技(英文)[J]. 2021, 234-242, http://lib.cqvip.com/Qikan/Article/Detail?id=00002F8F5V807JP0MNDO7JP1M7R.
[68] Nnadiekwe, Chidera C, Abdulazeez, Ismail, Haroon, Muhammad, Peng, Qing, Jalilov, Almaz, AlSaadi, Abdulaziz. Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations. FRONTIERS IN CHEMISTRY[J]. 2021, 9: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8113678/.
[69] Tian, Zhong, Yan, Han, Peng, Qing, Guo, Lin Jay, Zhou, Shengjun, Ding, Can, Li, Peng, Luo, Qi. Atomistic Insights into Aluminum Doping Effect on Surface Roughness of Deposited Ultra-Thin Silver Films. NANOMATERIALS[J]. 2021, 11(1): https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7826873/.
[70] Huang, Hai, Tang, Xiaobin, Xie, Kun, Peng, Qing. 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[J]. 2021, 151: http://dx.doi.org/10.1016/j.jpcs.2020.109909.
[71] Liu, Chenguang, Lu, Yanxia, Peng, Qing, Xu, Chunping, Yang, Kunjie, Li, Xiaolong, Su, Decheng, Li, Yuhong, Gao, Fei. 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[J]. 2021, 889: http://dx.doi.org/10.1016/j.jallcom.2021.161614.
[72] Wang, Pengjie, Cao, Qiang, Wang, Huaipeng, Liu, Sheng, Chen, Yuanping, Peng, Qing. CNT-sandwiched copper composites as super thermal conductors for heat management. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES[J]. 2021, 128: http://dx.doi.org/10.1016/j.physe.2020.114557.
[73] Peng, Qing, Deng, Binghui, Utz, Marcel. Reduced Plastic Dilatancy in Polymer Glasses. MACROMOLECULAR THEORY AND SIMULATIONS[J]. 2021, 30(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000596546700001.
[74] Ishaq I Alahmed, Sameh M Altanany, Ismail Abdulazeez, Hassan Shoaib, Abduljabar Q Alsayoud, Adel Abbout, Qing Peng. The Crack Angle of 60° Is the Most Vulnerable Crack Front in Graphene According to MD Simulations. CRYSTALS[J]. 2021, 11: [75] Qin, Qin, Liu, Xingyan, Wang, Hanxiao, Sun, Tingwei, Chu, Fuqiang, Xie, Lu, Brault, Pascal, Peng, Qing. Highly efficient desalination performance of carbon honeycomb based reverse osmosis membranes unveiled by molecular dynamics simulations. NANOTECHNOLOGY[J]. 2021, 32(37): [76] Wang, Lu, Jin, Jianfeng, Yang, Peijun, Li, Shaojie, Tang, Shuai, Zong, Yaping, Peng, Qing. Effect of interfacial bonding on dislocation strengthening in graphene nanosheet reinforced iron composite: A molecular dynamics study. COMPUTATIONAL MATERIALS SCIENCE[J]. 2021, 191: http://dx.doi.org/10.1016/j.commatsci.2021.110309.
[77] Peng, Qing. Performance of SCAN Meta-GGA Functionals on Nonlinear Mechanics of Graphene-Like g-SiC. CRYSTALS[J]. 2021, 11(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000622468600001.
[78] Yang, Tao, He, Yurong, Liu, Xiaotong, Liu, Xiulei, Peng, Qing, Li, Ning, Liu, Jinjia. Mapping surface morphology and phase evolution of iron sulfide nanoparticles. CRYSTENGCOMM[J]. 2021, 23(33): 5645-5654, http://dx.doi.org/10.1039/d1ce00800e.
[79] Liu, Jinjia, Yang, Tao, Peng, Qing, Yang, Yong, Li, YongWang, Wen, XiaoDong. Theoretical exploration of the interaction between hydrogen and pyrite-type FeS2 surfaces. APPLIED SURFACE SCIENCE[J]. 2021, 537: http://dx.doi.org/10.1016/j.apsusc.2020.147900.
[80] He, Chenwei, Pan, Guangshan, Xie, Lu, Peng, Qing. Enhancement of Diffusion Assisted Bonding of the Bimetal Composite of Austenitic/Ferric Steels via Intrinsic Interlayers. MATERIALS[J]. 2021, 14(9): https://doaj.org/article/c80704cdaf4043ceb5bc3150cb2ca957.
[81] Peng, Qing, Peng, Sheng, Cao, Qiang. Ultrahigh Ballistic Resistance of Twisted Bilayer Graphene. CRYSTALS[J]. 2021, 11(2): https://doaj.org/article/d89458e13a5c44608c00aefd04d219fe.
[82] Sun, Zhihui, Zhang, Jie, Wang, Hanxiao, Pan, Guangshan, Wang, Tianhua, Xie, Lu, Peng, Qing. Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING[J]. 2021, 29(4): https://www.webofscience.com/wos/woscc/full-record/WOS:000641441100001.
[83] Yang, Guanlin, Xiong, Meiling, Zhou, Yulu, Tao, Xiaoma, Peng, Qing, Ouyang, Yifang. The effects of temperature and pressure on the physical properties and stabilities of point defects and defect complexes in B1-ZrC. COMPUTATIONAL MATERIALS SCIENCE[J]. 2021, 198: 110694-, http://dx.doi.org/10.1016/j.commatsci.2021.110694.
[84] Tao, Xiaoma, Chen, Hongmei, Zhou, Yulu, Peng, Qing, Ouyang, Yifang. The formation energy and interaction energy of point defects in ZrC. JOURNAL OF NUCLEAR MATERIALS[J]. 2021, 557: http://dx.doi.org/10.1016/j.jnucmat.2021.153235.
[85] Abdulazeez, Ismail, Salhi, Billel, Baig, Nadeem, Peng, Qing. The Role of Sulphonic and Phosphoric Pendant Groups on the Diffusion of Monovalent Ions in Polyelectrolyte Membranes: A Molecular Dynamics Study. MEMBRANES[J]. 2021, 11(12): http://dx.doi.org/10.3390/membranes11120940.
[86] Shoaib, Hassan, Peng, Qing, Alsayoud, Abduljabar Q. Atomic Insights into Fracture Characteristics of Twisted Tri-Layer Graphene. CRYSTALS[J]. 2021, 11(10): http://dx.doi.org/10.3390/cryst11101202.
[87] Su, Zhengxiong, Wang, Sheng, Lu, Chenyang, Peng, Qing. Relationship between the Behavior of Hydrogen and Hydrogen Bubble Nucleation in Vanadium. MATERIALS[J]. 2020, 13(2): https://doaj.org/article/5bf9c58b9358443db89bd926a9d4a3e0.
[88] Zhang, Lei, Chen, Hongmei, Tao, Xiaoma, Cai, Hongguo, Liu, Jingneng, Ouyang, Yifang, Peng, Qing, Du, Yong. Machine learning reveals the importance of the formation enthalpy and atom-size difference in forming phases of high entropy alloys. MATERIALS & DESIGN[J]. 2020, 193: http://dx.doi.org/10.1016/j.matdes.2020.108835.
[89] Gong, Huiyong, He, Yurong, Yin, Junqing, Liu, Suyao, Qing, Ming, Peng, Qing, Huo, ChunFang, Wang, Hong, Yang, Yong, Wen, XiaoDong. Electronic effects of transition metal dopants on Fe(100) and Fe5C2(100) surfaces for CO activation. CATALYSIS SCIENCE & TECHNOLOGY[J]. 2020, 10(7): 2047-2056, https://www.webofscience.com/wos/woscc/full-record/WOS:000524587800005.
[90] Jiang, Li, Peng, Qing, Xiu, Pengyuan, Yan, Yan, Jiao, Zhijie, Lu, Chenyang, Liu, Tong, Ye, Chao, Shu, Rui, Liao, Yehong, Ren, Qisen, Gao, Fei, Wang, Lumin. Elucidating He-H assisted cavity evolution in alpha Cr under multiple ion beam irradiation. SCRIPTA MATERIALIA[J]. 2020, 187: 291-295, http://dx.doi.org/10.1016/j.scriptamat.2020.06.031.
[91] Yang, Yang, Cao, Qiang, Gao, Yang, Lei, Shuting, Liu, Sheng, Peng, Qing. High impact resistance in graphyne. RSC ADVANCES[J]. 2020, 10(3): 1697-1703, https://www.webofscience.com/wos/woscc/full-record/WOS:000507296300052.
[92] Wang, Rongcheng, Tao, Xiaoma, Ouyang, Yifang, Chen, Hongmei, Peng, Qing. Suggest a new approach to fabricate AlFe2B2. COMPUTATIONAL MATERIALS SCIENCE[J]. 2020, 171: http://dx.doi.org/10.1016/j.commatsci.2019.109239.
[93] Wang, Pengjie, Cao, Qiang, Wang, Huaipeng, Nie, Yangtian, Liu, Sheng, Peng, Qing. Fivefold enhancement of yield and toughness of copper nanowires via coating carbon nanotubes. NANOTECHNOLOGY[J]. 2020, 31(11): https://www.webofscience.com/wos/woscc/full-record/WOS:000515117000003.
[94] Hu, Man, Wang, Guangyu, Liu, Guirong, Peng, Qing. The Application of Godunov SPH in the Simulation of Energetic Materials. INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS[J]. 2020, 17(7): https://www.webofscience.com/wos/woscc/full-record/WOS:000562959100006.
[95] Gu, Di, Tao, Xiaoma, Chen, Hongmei, Zhu, Weiling, Ouyang, Yifang, Du, Yong, Peng, Qing. Highly Efficient Polarized GeS/MoSe2 van der Waals Heterostructure for Water Splitting from Ultraviolet to Near-Infrared Light. PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS[J]. 2020, 14(1): https://www.webofscience.com/wos/woscc/full-record/WOS:000496527200001.
[96] Chen, Nanjun, Peng, Ding, Jiao, Zhijie, van Rooyen, Isabella, Skerjanc, William F, Gao, Fei. Analytical bond-order potential for silver, palladium, ruthenium and iodine bulk diffusion in silicon carbide. JOURNAL OF PHYSICS-CONDENSED MATTER[J]. 2020, 32(8): https://www.webofscience.com/wos/woscc/full-record/WOS:000499372200001.
[97] Li, Yangen, Li, Rui, Peng, Qing, Ogata, Shigenobu. Reduction of dislocation, mean free path, and migration barriers using high entropy alloy: insights from the atomistic study of irradiation damage of CoNiCrFeMn. NANOTECHNOLOGY[J]. 2020, 31(42): https://www.webofscience.com/wos/woscc/full-record/WOS:000555866100001.
[98] Xing, Mengjiao, Pathak, AmarDeep, Sanyal, Suchismita, Peng, Qing, Liu, Xingchen, Wen, Xiaodong. Temperature-dependent surface free energy and the Wulff shape of iron and iron carbide nanoparticles: A molecular dynamics study. APPLIED SURFACE SCIENCE[J]. 2020, 509: http://dx.doi.org/10.1016/j.apsusc.2019.144859.
[99] Peng, Qing. High-order nonlinear mechanical properties of g-SiC. MECHANICS OF MATERIALS[J]. 2020, 148: http://dx.doi.org/10.1016/j.mechmat.2020.103473.
[100] Qin, Qin, Sun, Tingwei, Wang, Hanxiao, Brault, Pascal, An, Haojie, Xie, Lu, Peng, Qing. Adsorption and Diffusion of Hydrogen in Carbon Honeycomb. NANOMATERIALS[J]. 2020, 10(2): https://doaj.org/article/db1e3fc4064c427ea2891ef87a1b867a.
[101] Xie, Lu, Sun, Tingwei, He, Chenwei, Deng, Junchao, Yi, Honggang, Yang, Xiao, Qin, Qin, Peng, Qing. Enhancement of toughness of SiC through compositing SiC-Al interpenetrating phase composites. NANOTECHNOLOGY[J]. 2020, 31(13): https://www.webofscience.com/wos/woscc/full-record/WOS:000520171700001.
[102] Wan, Hongliu, Liu, XingWu, Qing, Ming, Peng, Qing, Zhang, Yu, Liu, Suyao, Wang, Hong, Wen, XiaoDong, Yang, Yong, Li, YongWang. Surface structure and morphology evolution of iron borides under dynamic conditions: A theoretical study. APPLIED SURFACE SCIENCE[J]. 2020, 525: http://dx.doi.org/10.1016/j.apsusc.2020.146462.
[103] Yu, Hao, Huang, Ge, Peng, Qing, Chen, LiuCheng, Pang, HongJie, Qin, XiaoYing, Qiu, PengFei, Shi, Xun, Chen, LiDong, Chen, XiaoJia. A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2. JOURNAL OF ALLOYS AND COMPOUNDS[J]. 2020, 822: http://dx.doi.org/10.1016/j.jallcom.2019.153610.
[104] Li, Yangen, Li, Rui, Peng, Qing. Enhanced surface bombardment resistance of the CoNiCrFeMn high entropy alloy under extreme irradiation flux. NANOTECHNOLOGY[J]. 2020, 31(2): http://dx.doi.org/10.1088/1361-6528/ab473f.
[105] Ouyang, Yifang, Meng, Zhisen, Mo, Xiaoming, Chen, Hongmei, Tao, Xiaoma, Peng, Qing, Du, Yong. Codoping Er-N to Suppress Self-Compensation Donors for Stable p-Type Zinc Oxide. ADVANCED THEORY AND SIMULATIONS[J]. 2019, 2(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000457522900009.
[106] Shuzhuang Liu, Lu Xie, Qing Peng, Rui Li. Carbon Nanotubes Enhance the Radiation Resistance of bcc Iron Revealed by Atomistic Study. MATERIALS[J]. 2019, 12(2): https://doaj.org/article/02c751f3e9374dae8192c6ced1acbb66.
[107] Yin, Junqing, He, Yurong, Liu, Xingchen, Zhou, Xiong, Huo, ChunFang, Guo, Wenping, Peng, Qing, Yang, Yong, Jiao, Haijun, Li, YongWang, Wen, XiaoDong. Visiting CH4 formation and C-1 + C-1 couplings to tune CH4 selectivity on Fe surfaces. JOURNAL OF CATALYSIS[J]. 2019, 372: 217-225, http://dx.doi.org/10.1016/j.jcat.2019.03.007.
[108] Chen, Hongmei, Cao, Yu, Liu, Ke, Tao, Xiaoma, Zhou, Yulu, Ouyang, Yifang, Gao, Fei, Du, Yong, Peng, Qing. Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study. JOURNAL OF MATERIALS SCIENCE[J]. 2019, 54(14): 10284-10296, https://www.webofscience.com/wos/woscc/full-record/WOS:000466358500016.
[109] Liu, Chenguang, Li, Yuhong, Shi, Tan, Peng, Qing, Gao, Fei. Oxygen defects stabilize the crystal structure of MgAl2O4 spinel under irradiation. JOURNAL OF NUCLEAR MATERIALS[J]. 2019, 527: http://dx.doi.org/10.1016/j.jnucmat.2019.151830.
[110] Liu, Jinjia, Xu, Aiju, Meng, Yu, He, Yurong, Ren, Pengju, Guo, WenPing, Peng, Qing, Yang, Yong, Jiao, Haijun, Li, Yongwang, Wen, XiaoDong. From predicting to correlating the bonding properties of iron sulfide phases. COMPUTATIONAL MATERIALS SCIENCE[J]. 2019, 164: 99-107, http://dx.doi.org/10.1016/j.commatsci.2019.04.001.
[111] Higgins, M P, Peng, Q, Shao, L, Gao, F. Reduction of defect generation and development of sinks at nanocluster boundary in oxide dispersion-strengthened steel. JOURNAL OF APPLIED PHYSICS[J]. 2019, 126(8): https://www.webofscience.com/wos/woscc/full-record/WOS:000483884600027.
[112] Gaul, Andrew, Peng, Qing, Singh, David J, BorcaTasciuc, Theodorian, Ramanath, Ganpati. Divalent doping-induced thermoelectric power factor increase in p-type Bi2Te3 via electronic structure tuning. JOURNAL OF APPLIED PHYSICS[J]. 2019, 125(16): [113] Huang, Hai, Tang, Xiaobin, Gao, Fei, Chen, Feida, Ge, Guojia, Yan, Yuanyuan, Peng, Qing. Release of helium-related clusters through a nickel-graphene interface: An atomistic study. APPLIED SURFACE SCIENCE[J]. 2019, 487: 218-227, [114] Sun, Zhihui, Liu, Baoshu, He, Chenwei, Xie, Lu, Peng, Qing. Shift of Creep Mechanism in Nanocrystalline NiAl Alloy. MATERIALS[J]. 2019, 12(16): https://doaj.org/article/95520abbbdea4fefbf2235da3a7c86cb.
[115] Peng, Qing, Wang, Guangyu, Liu, GuiRong, De, Suvranu. Van der Waals Density Functional Theory vdW-DFq for Semihard Materials. CRYSTALS[J]. 2019, 9(5): http://dx.doi.org/10.3390/cryst9050243.
[116] Wang, Lu, Jin, Jianfeng, Yang, Peijun, Zong, Yaping, Peng, Qing. Graphene Adhesion Mechanics on Iron Substrates: Insight from Molecular Dynamic Simulations. CRYSTALS[J]. 2019, 9(11): https://doaj.org/article/6b4ef49c7907446f8eb13713d595cbaa.
[117] Lu, Chenyang, Yang, TaiNi, Jin, Ke, Velisa, Gihan, Xiu, Pengyuan, Peng, Qing, Gao, Fei, Zhang, Yanwen, Bei, Hongbin, Weber, William J, Wang, Lumin. Irradiation effects of medium-entropy alloy NiCoCr with and without pre-indentation. JOURNAL OF NUCLEAR MATERIALS[J]. 2019, 524: 60-66, http://dx.doi.org/10.1016/j.jnucmat.2019.06.020.
[118] Peng, Qing. Graphene Mechanics. CRYSTALS[J]. 2019, 9(12): 636-, https://www.webofscience.com/wos/woscc/full-record/WOS:000506676000031.
[119] Xie, Lu, An, Haojie, He, Chenwei, Qin, Qin, Peng, Qing. Mechanical Properties of Vacancy Tuned Carbon Honeycomb. NANOMATERIALS[J]. 2019, 9(2): https://doaj.org/article/b27bf4bc891042ccb4f327147fba4ff3.
[120] Peng, Qing, Chen, Nanjun, Jiao, Zhijie, van Rooyen, Isabella J, Skerjanc, William F, Gao, Fei. Reveal the fast and charge-insensitive lattice diffusion of silver in cubic silicon carbide via first-principles calculations. COMPUTATIONAL MATERIALS SCIENCE[J]. 2019, 170: http://dx.doi.org/10.1016/j.commatsci.2019.109190.
[121] Qin, Qin, He, Wei, Xie, Lu, Deng, Junchao, Zhu, Xuehui, Peng, Qing. Nonlinear diffusion, bonding, and mechanics of the interface between austenitic steel and iron. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2019, 21(3): 1464-1470, [122] Zheng, Shaolong, Cao, Qiang, Liu, Sheng, Peng, Qing. Atomic Structure and Mechanical Properties of Twisted Bilayer Graphene. JOURNAL OF COMPOSITES SCIENCE[J]. 2019, 3(1): [123] Wang, Pengjie, Cao, Qiang, Yan, Yuping, Nie, Yangtian, Liu, Sheng, Peng, Qing. Graphene Surface Reinforcement of Iron. NANOMATERIALS[J]. 2019, 9(1): https://doaj.org/article/e456dd0d946543f0bc39f5ecdb3a667e.
[124] Gu, Di, Tao, Xiaoma, Chen, Hongmei, Zhu, Weiling, Ouyang, Yifang, Peng, Qing. Enhanced photocatalytic activity for water splitting of blue-phase GeS and GeSe monolayers via biaxial straining. NANOSCALE[J]. 2019, 11(5): 2335-2342, https://www.webofscience.com/wos/woscc/full-record/WOS:000459578800024.
[125] Lu Xie, Tianhua Wang, Chenwei He, Zhihui Sun, Qing Peng. Molecular Dynamics Simulation on Mechanical and Piezoelectric Properties of Boron Nitride Honeycomb Structures. NANOMATERIALS[J]. 2019, 9(7): https://doaj.org/article/61656e8608b9436889396630831ae41a.
[126] GuangYi Zhao, Hua Deng, Nathaniel Tyree, Michael Guy, Abdellah Lisfi, Qing Peng, JiaAn Yan, Chundong Wang, Yucheng Lan. Recent Progress on Irradiation-Induced Defect Engineering of Two-Dimensional 2H-MoS2 Few Layers. APPLIED SCIENCES[J]. 2019, 9(4): https://doaj.org/article/cbe5adf1674c4a0597489973258dd440.
[127] Cao, Qiang, Zheng, Shaolong, Wong, ChingPing, Liu, Sheng, Peng, Qing. Massively Engineering the Wettability of Titanium by Tuning Nanostructures and Roughness via Laser Ablation. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2019, 123(50): 30382-30388, https://www.webofscience.com/wos/woscc/full-record/WOS:000503919500036.
[128] Xue, Jing, Xie, Yuee, Peng, Qing, Chen, Yuanping. Thermal transports of one-dimensional ultrathin carbon structures. NANOTECHNOLOGY[J]. 2019, 30(47): https://www.webofscience.com/wos/woscc/full-record/WOS:000485724500001.
[129] Hou, Jie, Deng, Binghui, Zhu, Hanxing, Lan, Yucheng, Shi, Yunfeng, De, Suvranu, Liu, Li, Chakraborty, Pritam, Gao, Fei, Peng, Qing. Magic auxeticity angle of graphene. CARBON[J]. 2019, 149: 350-354, http://dx.doi.org/10.1016/j.carbon.2019.04.057.
[130] Qin, Qin, An, Haojie, He, Chenwei, Xie, Lu, Peng, Qing. Anisotropic and temperature dependent mechanical properties of carbon honeycomb. NANOTECHNOLOGY[J]. 2019, 30(32): https://www.webofscience.com/wos/woscc/full-record/WOS:000468639900001.
[131] Xie, Lu, Sun, Tingwei, He, Chenwei, An, Haojie, Qin, Qin, Peng, Qing. Effect of Angle, Temperature and Vacancy Defects on Mechanical Properties of PSI-Graphene. CRYSTALS[J]. 2019, 9(5): https://doaj.org/article/8819ad058cec48418162c3c0fe12bd24.
[132] Huaipeng Wang, Qiang Cao, Qing Peng, Sheng Liu. Atomistic Study of Mechanical Behaviors of Carbon Honeycombs. NANOMATERIALS[J]. 2019, 9(1): https://doaj.org/article/2e9aaf5d3d884649814f4c0d38b2fd8a.
[133] Lu, Kuan, Huo, ChunFang, He, Yurong, Guo, WenPing, Peng, Qing, Yang, Yong, Li, YongWang, Wen, XiaoDong. The structure-activity relationship of Fe nanoparticles in CO adsorption and dissociation by reactive molecular dynamics simulations. JOURNAL OF CATALYSIS[J]. 2019, 374: 150-160, http://dx.doi.org/10.1016/j.jcat.2019.04.010.
[134] Shi, Tan, Peng, Qing, Bai, Zhitong, Gao, Fei, Jovanovic, Igor. Proton irradiation of graphene: insights from atomistic modeling. NANOSCALE[J]. 2019, 11(43): 20754-20765, [135] Gu, Di, Tao, Xiaoma, Chen, Hongmei, Ouyang, Yifang, Zhu, Weiling, Peng, Qing, Du, Yong. Strain Enhanced Visible-Ultraviolet Absorption of Blue Phosphorene/MoX2 (X=S,Se) Heterolayers. PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS[J]. 2019, 13(5): [136] Chen, LiuCheng, Peng, Qing, Yu, Hao, Pang, HongJie, Jiang, BinBin, Su, Lei, Shi, Xun, Chen, LiDong, Chen, XiaoJia. Lattice dynamics of thermoelectric palladium sulfide. JOURNAL OF ALLOYS AND COMPOUNDS[J]. 2019, 798: 484-492, http://dx.doi.org/10.1016/j.jallcom.2019.05.280.
[137] Wang, Wenrui, He, Chenwei, Xie, Lu, Peng, Qing. The Temperature-Sensitive Anisotropic Negative Poisson's Ratio of Carbon Honeycomb. NANOMATERIALS[J]. 2019, 9(4): https://doaj.org/article/f42e0800f5be44cd9bf465a2478bb5c5.
[138] He, Pinxuan, Cao, Qiang, Wang, Pengjie, Wang, Huaipeng, Zheng, Shaolong, Lei, Shuting, Liu, Sheng, Peng, Qing. A Grain Boundary Regulates the Friction Behaviors between Graphene and a Gold Substrate. CRYSTALS[J]. 2019, 9(8): https://doaj.org/article/a86a8ff75942474fa4c26ef04bbe7c04.
[139] Peng, Qing, Chen, Nanjun, Huang, Danhong, Heller, Eric R, Cardimona, David A, Gao, Fei. First-Principles Assessment of the Structure and Stability of 15 Intrinsic Point Defects in Zinc-Blende Indium Arsenide. CRYSTALS[J]. 2019, 9(1): https://doaj.org/article/18e66b53dbe240b8b1af466f9ce5f93a.
[140] Chen, Yong, Wang, Shiwei, Xie, Lu, Zhu, Pengzhe, Li, Rui, Peng, Qing. Grain size and hydroxyl-coverage dependent tribology of polycrystalline graphene. NANOTECHNOLOGY[J]. 2019, 30(38): [141] Chen, Nanjun, Peng, Qing, Jiao, Zhijie, van Rooyen, Isabella, Skerjanc, William E, Gao, Fei. Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C-SiC. JOURNALOFNUCLEARMATERIALS[J]. 2018, 510: 596-602, http://dx.doi.org/10.1016/j.jnucmat.2018.08.053.
[142] Liu, Aaron, Peng, Qing. A Molecular Dynamics Study of the Mechanical Properties of Twisted Bilayer Graphene. MICROMACHINES[J]. 2018, 9(9): https://doaj.org/article/e0c0d286f6f949518fb04792304fec00.
[143] Jin, Jianfeng, Yang, Peijun, Cao, Jingyi, Li, Shaojie, Peng, Qing. Quasicontinuum Simulation of the Effect of Lotus-Type Nanocavity on the Onset Plasticity of Single Crystal Al during Nanoindentation. NANOMATERIALS[J]. 2018, 8(10): https://doaj.org/article/13dddcecdb3b4786b7060a03a262fcfb.
[144] Peng, Qing. Strain-induced dimensional phase change of graphene-like boron nitride monolayers. NANOTECHNOLOGY[J]. 2018, 29(40): https://www.webofscience.com/wos/woscc/full-record/WOS:000440017900001.
[145] Niu, LiangLiang, Peng, Qing, Gao, Fei, Chen, Zhe, Zhang, Ying, Lu, GuangHong. Effects of interstitial defects on stress-driven grain boundary migration in bcc tungsten. JOURNAL OF NUCLEAR MATERIALS[J]. 2018, 512: 246-251, http://dx.doi.org/10.1016/j.jnucmat.2018.10.014.
[146] Xie, Lu, An, Haojie, Peng, Qing, Qin, Qin, Zhang, Yong. Sensitive Five-Fold Local Symmetry to Kinetic Energy of Depositing Atoms in Cu-Zr Thin Film Growth. MATERIALS[J]. 2018, 11(12): https://doaj.org/article/f67326928c9b42f2b2bcc755ad3af26f.
[147] Yang, Tao, Feng, Junpeng, Liu, Xingchen, Wang, Yandan, Ge, Hui, Cao, Dongbo, Li, Hao, Peng, Qing, Ramos, Manuel, Wen, XiaoDong, Shen, Baojian. A combined computational and experimental study of the adsorption of sulfur containing molecules on molybdenum disulfide nanoparticles. JOURNAL OF MATERIALS RESEARCH[J]. 2018, 33(21): 3589-3603, https://www.webofscience.com/wos/woscc/full-record/WOS:000450426000007.
[148] Tao, Xiaoma, Yao, Pei, Wei, Wenwang, Chen, Hongmei, Ouyang, Yifang, Du, Yong, Yuan, Yuan, Peng, Qing. An experimental study on the interdiffusion behaviors and mechanical properties of Ni-Zr system. JOURNAL OF ALLOYS AND COMPOUNDS[J]. 2018, 752: 412-419, http://dx.doi.org/10.1016/j.jallcom.2018.04.019.
[149] Nanjun Chen, Qing Peng, Zhijie Jiao, Isabella J. van Rooyen, Willian F. Skerjanc, Gao, Fei. Fission Product Transport in TRISO Fuel: A Computational Study. Transactions[J]. 2018, 119(1): 407-1, [150] Wang, Lu, Jin, Jianfeng, Cao, Jingyi, Yang, Peijun, Peng, Qing. Interaction of Edge Dislocations with Graphene Nanosheets in Graphene/Fe Composites. CRYSTALS[J]. 2018, 8(4): https://doaj.org/article/aa6887fc7a6f44f9b9aa0272d0a734ab.
[151] Wenrui Wang, Jieqian Wang, Honggang Yi, Wu Qi, Qing Peng. Effect of Molybdenum Additives on Corrosion Behavior of (CoCrFeNi) 100− x Mo x High-Entropy Alloys. ENTROPY[J]. 2018, 20(12): https://doaj.org/article/3ae71a2574c34ef484d1362777f23cc5.
[152] Zhu, Hanxing, Fan, Tongxiang, Peng, Qing, Zhang, Di. Giant Thermal Expansion in 2D and 3D Cellular Materials. ADVANCED MATERIALS[J]. 2018, 30(18): https://www.webofscience.com/wos/woscc/full-record/WOS:000431615100002.
[153] Ouyang, Y F, Chen, H M, Tao, X M, Gao, F, Peng, Q, Du, Y. A first-principles study of the structural, mechanical and electronic properties of precipitates of Al2Cu in Al-Cu alloys. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2018, 20(2): 967-976, https://www.webofscience.com/wos/woscc/full-record/WOS:000419219700027.
[154] Lei, Shuting, Cao, Qiang, Geng, Xiao, Yang, Yang, Liu, Sheng, Peng, Qing. The Mechanical Properties of Defective Graphyne. CRYSTALS[J]. 2018, 8(12): https://doaj.org/article/72ff4b5684ee4a3eafd0f223ec8f4b61.
[155] Qing Peng, Fanjiang Meng, Yizhong Yang, Chenyang Lu, Huiqiu Deng, Lumin Wang, Suvranu De, Fei Gao. Shockwave generates dislocation loops in bcc iron. NATURE COMMUNICATIONS[J]. 2018, 9(1): https://doaj.org/article/b99480185ab94d99b9d836ac678b7b7d.
[156] Lu, Kuan, He, Yurong, Huo, ChunFang, Guo, WenPing, Peng, Qing, Yang, Yong, Li, YongWang, Wen, XiaoDong. Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2018, 122(48): 27582-27589, https://www.webofscience.com/wos/woscc/full-record/WOS:000452693300051.
[157] Wang, Wenrui, Xie, Huifa, Xie, Lu, Yang, Xiao, Li, Jiangtao, Peng, Qing. Fabrication of ceramics/high-entropy alloys gradient composites by combustion synthesis in ultra-high gravity field. MATERIALS LETTERS[J]. 2018, 233: 4-7, http://dx.doi.org/10.1016/j.matlet.2018.08.059.
[158] Lu, Chenyang, Yang, Taini, Jin, Ke, Velisa, Gihan, Xiu, Pengyuan, Song, Miao, Peng, Qing, Gao, Fei, Zhang, Yanwen, Bei, Hongbin, Weber, William J, Wang, Lumin. Enhanced void swelling in NiCoFeCrPd high-entropy alloy by indentation-induced dislocations. MATERIALS RESEARCH LETTERS[J]. 2018, 6(10): 584-591, https://doaj.org/article/2df2ad217b49409e9268aa076989427c.
[159] Ouyang, Yifang, Wu, Jizheng, Zheng, Minghui, Chen, Hongmei, Tao, Xiaoma, Du, Yong, Peng, Qing. An interatomic potential for simulation of defects and phase change of zirconium. COMPUTATIONAL MATERIALS SCIENCE[J]. 2018, 147: 7-17, http://dx.doi.org/10.1016/j.commatsci.2018.01.049.
[160] Lu, Kuan, Huo, ChunFang, Guo, WenPing, Liu, XingWu, Zhou, Yuwei, Peng, Qing, Yang, Yong, Li, YongWang, Wen, XiaoDong. Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2018, 20(2): 775-783, https://www.webofscience.com/wos/woscc/full-record/WOS:000419219700008.
[161] Li, Rui, Wang, Shiwei, Peng, Qing. Tuning the Slide-Roll Motion Mode of Carbon Nanotubes via Hydroxyl Groups. NANOSCALE RESEARCH LETTERS[J]. 2018, 13(1): https://doaj.org/article/aa1bd94666d2440ba9a9bea3f71e8ff3.
[162] Lu, Chenyang, Yang, Taini, Niu, Liangliang, Peng, Qing, Jin, Ke, Crespillo, Miguel L, Velisa, Gihan, Xue, Haizhou, Zhang, Feifei, Xiu, Pengyuan, Zhang, Yanwen, Gao, Fei, Bei, Hongbin, Weber, William J, Wang, Lumin. Interstitial migration behavior and defect evolution in ion irradiated pure nickel and Ni-xFe binary alloys. JOURNAL OF NUCLEAR MATERIALS[J]. 2018, 509: 237-244, http://dx.doi.org/10.1016/j.jnucmat.2018.07.006.
[163] Huang, Hai, Tang, Xiaobin, Chen, Feida, Gao, Fei, Peng, Qing, Ji, Lulu, Sun, Xiangyu. Self-healing mechanism of irradiation defects in nickel-graphene nanocomposite: An energetic and kinetic perspective. JOURNAL OF ALLOYS AND COMPOUNDS[J]. 2018, 765: 253-263, http://dx.doi.org/10.1016/j.jallcom.2018.06.162.
[164] Cao, Qiang, Geng, Xiao, Wang, Huaipeng, Wang, Pengjie, Liu, Aaron, Lan, Yucheng, Peng, Qing. A Review of Current Development of Graphene Mechanics. CRYSTALS[J]. 2018, 8(9): https://doaj.org/article/74a376c1c91841439dd82d4ccf998162.
[165] Lu, Kuan, Huo, ChunFang, He, Yurong, Yin, Junqing, Liu, Jinjia, Peng, Qing, Guo, WenPing, Yang, Yong, Li, YongWang, Wen, XiaoDong. Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2018, 122(40): 23191-23199, https://www.webofscience.com/wos/woscc/full-record/WOS:000447471700044.
[166] Liu Gui Rong, Wang Guang Yu, Peng Qing, De Suvranu. A Micro-macro Coupling Approach of MD-SPH Method for Reactive Energetic Materials. SHOCK COMPRESSION OF CONDENSED MATTER - 2015[J]. 2017, 1793: [167] Deng, Binghui, Hou, Jie, Zhu, Hanxing, Liu, Sheng, Liu, Emily, Shi, Yunfeng, Peng, Qing. The normal-auxeticity mechanical phase transition in graphene. 2D MATERIALS[J]. 2017, 4(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000397619900001.
[168] Gaul, Andrew, Peng, Qing, Singh, David J, Ramanath, Ganpati, BorcaTasciuc, Theodorian. Pressure-induced insulator-to-metal transitions for enhancing thermoelectric power factor in bismuth telluride-based alloys. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2017, 19(20): 12784-12793, https://www.webofscience.com/wos/woscc/full-record/WOS:000402072100020.
[169] Cao, Qiang, Zhang, Jiajun, Du, Jian, Zhao, Hongming, Liu, Sheng, Peng, Qing. Athermal repair of nanoscale defects in optical materials using a femtosecond laser. NANOSCALE[J]. 2017, 9(44): 17233-17240, https://www.webofscience.com/wos/woscc/full-record/WOS:000415666500011.
[170] Liu, Xingchen, Cao, Dongbo, Yang, Tao, Li, Hao, Ge, Hui, Ramos, Manuel, Peng, Qing, Dearden, Albert K, Cao, Zhi, Yang, Yong, Li, YongWang, Wen, XiaoDong. Insight into the structure and energy of Mo27SxOy clusters. RSC ADVANCES[J]. 2017, 7(16): 9513-9520, https://www.webofscience.com/wos/woscc/full-record/WOS:000393761600017.
[171] Wang, Guangyu, Liu, Guirong, Peng, Qing, De, Suvranu. A SPH Implementation with Ignition and Growth and Afterburning Models for Aluminized Explosives. INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS[J]. 2017, 14(4): https://www.webofscience.com/wos/woscc/full-record/WOS:000399798800012.
[172] Peng, Qing, Sun, Xin, Wang, Han, Yang, Yunbo, Wen, Xiaodong, Huang, Chen, Liu, Sheng, De, Suvranu. Theoretical prediction of a graphene-like structure of indium nitride: A promising excellent material for optoelectronics. APPLIED MATERIALS TODAY[J]. 2017, 7: 169-178, http://dx.doi.org/10.1016/j.apmt.2017.03.001.
[173] Ouyang, Yulou, Xie, Yuee, Zhang, Zhongwei, Peng, Qing, Chen, Yuanping. Very high thermoelectric figure of merit found in hybrid transition-metal-dichalcogenides. JOURNAL OF APPLIED PHYSICS[J]. 2016, 120(23): https://www.webofscience.com/wos/woscc/full-record/WOS:000391685500034.
[174] Ding, Yao, Peng, Qing, Gan, Lin, Wu, Ruizhe, Ou, Xuewu, Zhang, Qicheng, Luo, Zhengtang. Stacking-Mode-Induced Reactivity Enhancement for Twisted Bilayer Graphene. CHEMISTRY OF MATERIALS[J]. 2016, 28(4): 1034-1039, https://www.webofscience.com/wos/woscc/full-record/WOS:000370987300006.
[175] Dai, Yiquan, Li, Shuiming, Gao, Hongwei, Wang, Weihui, Sun, Qian, Peng, Qing, Gui, Chengqun, Qian, Zhengfang, Liu, Sheng. Stress evolution in AlN and GaN grown on Si(111): experiments and theoretical modeling. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS[J]. 2016, 27(2): 2004-2013, http://ir.sinano.ac.cn/handle/332007/4899.
[176] Liu, XingWu, Zhao, Shu, Meng, Yu, Peng, Qing, Dearden, Albert K, Huo, ChunFang, Yang, Yong, Li, YongWang, Wen, XiaoDong. Mossbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation. SCIENTIFIC REPORTS[J]. 2016, 6: [177] Wang, Weihui, Peng, Qing, Dai, Yiquan, Qian, Zhengfang, Liu, Sheng. Temperature dependence of Raman spectra of graphene on copper foil substrate. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS[J]. 2016, 27(4): 3888-3893, http://dx.doi.org/10.1007/s10854-015-4238-y.
[178] Dai, Yiquan, Wang, Weihui, Gui, Chengqun, Wen, Xiaodong, Peng, Qing, Liu, Sheng. A first-principles study of the mechanical properties of AlN with Raman verification. COMPUTATIONAL MATERIALS SCIENCE[J]. 2016, 112(Pt.A): 342-346, http://dx.doi.org/10.1016/j.commatsci.2015.09.027.
[179] Zhang, Zhongwei, Xie, Yuee, Peng, Qing, Chen, Yuanping. A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 hybrid nanoribbons. SCIENTIFIC REPORTS[J]. 2016, 6: [180] Zhang, Zhongwei, Xie, Yuee, Peng, Qing, Chen, Yuanping. Phonon transport in single-layer boron nanoribbons. NANOTECHNOLOGY[J]. 2016, 27(44): https://www.webofscience.com/wos/woscc/full-record/WOS:000385488900003.
[181] Meng, Yu, Liu, XingWu, Huo, ChunFang, Guo, WenPing, Cao, DongBo, Peng, Qing, Dearden, Albert, Gonze, Xavier, Yang, Yong, Wang, Jianguo, Jiao, Haijun, Li, Yongwang, Wen, XiaoDong. When Density Functional Approximations Meet Iron Oxides. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2016, 12(10): 5132-5144, http://www.corc.org.cn/handle/1471x/2374775.
[182] Dai, Yiquan, Li, Shuiming, Sun, Qian, Peng, Qing, Gui, Chengqun, Zhou, Yu, Liu, Sheng. Properties of AlN film grown on Si (111). JOURNAL OF CRYSTAL GROWTH[J]. 2016, 435: 76-83, http://dx.doi.org/10.1016/j.jcrysgro.2015.11.016.
[183] Peng, Qing, Ji, Wei, Lian, Jie, Gao, Fei, Peng, Shuming, Huang, Hanchen, De, Suvranu. A first-principles study of the avalanche pressure of alpha zirconium. RSC ADVANCES[J]. 2016, 6(76): 72551-72558, https://www.webofscience.com/wos/woscc/full-record/WOS:000381513300088.
[184] Wang, Weihui, Peng, Qing, Dai, Yiquan, Qian, Zhengfang, Liu, Sheng. Distinctive nanofriction of graphene coated copper foil. COMPUTATIONAL MATERIALS SCIENCE[J]. 2016, 117: 406-411, http://dx.doi.org/10.1016/j.commatsci.2016.01.007.
[185] Ye, Sen, Cao, Qiang, Wang, Qingsong, Wang, Tianyuan, Peng, Qing. A highly efficient, stable, durable, and recyclable filter fabricated by femtosecond laser drilling of a titanium foil for oil-water separation. SCIENTIFIC REPORTS[J]. 2016, 6: https://www.webofscience.com/wos/woscc/full-record/WOS:000388084400001.
[186] Longyan Zheng, xingchen liu, Yu Meng, Yuwei Zhou, wenping guo, Qing Peng, Yong Yang, haijun jiao, yong-wang li, Xiao-Dong Wen. How far away are the iron carbide clusters from the bulks?. Physical Chemistry Chemical Physics[J]. 2016, [187] Peng, Qing, Dearden, Albert K, Chen, XiaoJia, Huang, Chen, Wen, Xiaodong, De, Suvranu. Peculiar pressure effect on Poisson ratio of graphone as a strain damper. NANOSCALE[J]. 2015, 7(22): 9975-9979, [188] Wang, Guangyu, Liu, Guirong, Peng, Qing, De, Suvranu, Feng, Dianlei, Liu, Moubin. A 3D Smoothed Particle Hydrodynamics Method with Reactive Flow Model for the Simulation of ANFO. PROPELLANTS EXPLOSIVES PYROTECHNICS[J]. 2015, 40(4): 566-575, http://www.irgrid.ac.cn/handle/1471x/984499.
[189] Zhang, Zhongwei, Xie, Yuee, Peng, Qing, Chen, Yuanping. Thermal transport in MoS2/Graphene hybrid nanosheets. NANOTECHNOLOGY[J]. 2015, 26(37): https://www.webofscience.com/wos/woscc/full-record/WOS:000360974200010.
[190] Wang, Guang Yu, Peng, Qing, Liu, Gui Rong, De, Suvranu. Microscopic study of the equation of state of beta-HMX using reactive molecular dynamics simulations. RSC ADVANCES[J]. 2015, 5(69): 55892-55900, https://www.webofscience.com/wos/woscc/full-record/WOS:000357803200033.
[191] Peng, Qing, Chen, Zhongfang, De, Suvranu. A Density Functional Theory Study of the Mechanical Properties of Graphane With van der Waals Corrections. MECHANICS OF ADVANCED MATERIALS AND STRUCTURES[J]. 2015, 22(9): 717-721, https://www.webofscience.com/wos/woscc/full-record/WOS:000352613500003.
[192] Zhang, Zhongwei, Xie, Yuee, Peng, Qing, Chen, Yuanping. Geometry, stability and thermal transport of hydrogenated graphene nanoquilts. SOLID STATE COMMUNICATIONS[J]. 2015, 213: 31-36, http://dx.doi.org/10.1016/j.ssc.2015.04.014.
[193] Qing Peng, Liang Han, Jie Lian, Xiao-Dong Wen, Shen Liu, Zhongfang Chen, Nikhil Koratkar, Suvranu De. Mechanical Degradation of Graphene by Epoxidation: Insight from First-principles Calculations. Physical Chemistry Chemical Physics[J]. 2015, 17: 19484-, https://pubs.rsc.org/en/content/articlelanding/2015/CP/C5CP02986D.
[194] Peng, Qing, Rahul, Wang, Guangyu, Liu, GuiRong, Grimme, Stefan, De, Suvranu. Predicting Elastic Properties of beta-HMX from First-Principles Calculations. JOURNAL OF PHYSICAL CHEMISTRY B[J]. 2015, 119(18): 5896-5903, http://dx.doi.org/10.1021/acs.jpcb.5b00083.
[195] Peng, Qing, Han, Liang, Wen, Xiaodong, Liu, Sheng, Chen, Zhongfang, Lian, Jie, De, Suvranu. Mechanical properties and stabilities of alpha-boron monolayers. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2015, 17(3): 2160-2168, https://www.webofscience.com/wos/woscc/full-record/WOS:000346473600072.
[196] Peng, Qing, Han, Liang, Wen, Xiaodong, Liu, Sheng, Chen, Zhongfang, Lian, Jie, De, Suvranu. Mechanical properties and stabilities of g-ZnS monolayers. RSC ADVANCES[J]. 2015, 5(15): 11240-11247, https://www.webofscience.com/wos/woscc/full-record/WOS:000348986900048.
[197] Peng, Qing, Ji, Wei, Lian, Jie, Chen, XiaoJia, Huang, Hanchen, Gao, Fei, De, Suvranu. Pressure effect on stabilities of self-Interstitials in HCP-Zirconium. SCIENTIFIC REPORTS[J]. 2014, 4(无): http://www.chinair.org.cn/handle/1471x/1636875.
[198] Peng, Qing, Rahul, Wang, Guangyu, Liu, GuiRong, De, Suvranu. Structures, mechanical properties, equations of state, and electronic properties of beta-HMX under hydrostatic pressures: a DFT-D2 study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2014, 16(37): 19972-19983, http://dx.doi.org/10.1039/c4cp02193b.
[199] Peng, Qing, De, Suvranu. Elastic limit of silicane. NANOSCALE[J]. 2014, 6(20): 12071-12079, http://dx.doi.org/10.1039/c4nr01831a.
[200] Peng Q, Dearden AK, Crean J, Han L, Liu S, Wen X, De S. New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology. NANOTECHNOLOGY, SCIENCE AND APPLICATIONS[J]. 2014, 7: 1-29, https://doaj.org/article/70844f3a8c8945f3bd28c616a3c84011.
[201] Huang, Chen, Libisch, Florian, Peng, Qing, Carter, Emily A. Time-dependent potential-functional embedding theory. JOURNAL OF CHEMICAL PHYSICS[J]. 2014, 140(12): https://www.webofscience.com/wos/woscc/full-record/WOS:000334169000018.
[202] Peng, Qing, Liang, Chao, Ji, Wei, De, Suvranu. A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer. COMPUTATIONAL MATERIALS SCIENCE[J]. 2013, 68: 320-324, http://dx.doi.org/10.1016/j.commatsci.2012.10.019.
[203] Peng, Qing, Liang, Chao, Ji, Wei, De, Suvranu. Mechanical properties of g-GaN: a first principles study. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING[J]. 2013, 113(2): 483-490, https://www.webofscience.com/wos/woscc/full-record/WOS:000325115900031.
[204] Peng, Qing, Wen, Xiaodong, De, Suvranu. Mechanical stabilities of silicene. RSC ADVANCES[J]. 2013, 3(33): 13772-13781, https://www.webofscience.com/wos/woscc/full-record/WOS:000322464500033.
[205] Qing Peng, Chao Liang, Wei Ji, Suvranu De. A First Principles Investigation of the Mechanical Properties of g-TlN. Modeling and Numerical Simulation of Material Science[J]. 2013, 2(4): 76-4, https://www.scirp.org/journal/paperinformation.aspx?paperid=23504.
[206] Peng, Qing, Ji, Wei, De, Suvranu. First-principles study of the effects of mechanical strains on the radiation hardness of hexagonal boron nitride monolayers. NANOSCALE[J]. 2013, 5(2): 695-703, https://www.webofscience.com/wos/woscc/full-record/WOS:000313426200034.
[207] Sun, Yi, Peng, Qing, Lu, Gang. Quantum mechanical modeling of hydrogen assisted cracking in aluminum. PHYSICAL REVIEW B[J]. 2013, 88(10): https://www.webofscience.com/wos/woscc/full-record/WOS:000324943800002.
[208] Peng, Qing, Crean, Jared, Dearden, Albert K, Huang, Chen, Wen, Xiaodong, Bordas, Stephane P A, De, Suvranu. DEFECT ENGINEERING OF 2D MONATOMIC-LAYER MATERIALS. MODERN PHYSICS LETTERS Bnull. 2013, 27(23): https://www.webofscience.com/wos/woscc/full-record/WOS:000324340000001.
[209] Peng, Qing, Liang, Chao, Ji, Wei, De, Suvranu. A theoretical analysis of the effect of the hydrogenation of graphene to graphane on its mechanical properties. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2013, 15(6): 2003-2011, http://dx.doi.org/10.1039/c2cp43360e.
[210] Peng, Qing, Chen, XiaoJia, Ji, Wei, De, Suvranu. Chemically Tuning Mechanics of Graphene by BN. ADVANCED ENGINEERING MATERIALS[J]. 2013, 15(8): 718-727, http://dx.doi.org/10.1002/adem.201300033.
[211] Peng, Qing, Chen, XiaoJia, Liu, Sheng, De, Suvranu. Mechanical stabilities and properties of graphene-like aluminum nitride predicted from first-principles calculations. RSC ADVANCES[J]. 2013, 3(19): 7083-7092, http://dx.doi.org/10.1039/c3ra40841h.
[212] Peng, Qing, Liang, Chao, Ji, Wei, De, Suvranu. A first-principles study of the mechanical properties of g-GeC. MECHANICS OF MATERIALS[J]. 2013, 64: 135-141, http://dx.doi.org/10.1016/j.mechmat.2013.05.009.
[213] Peng, Qing, Ji, Wei, Huang, Hanchen, De, Suvranu. Axial ratio dependence of the stability of self-interstitials in HCP structures. JOURNAL OF NUCLEAR MATERIALS[J]. 2013, 437(1-3): 293-296, http://dx.doi.org/10.1016/j.jnucmat.2013.02.013.
[214] Peng, Qing, De, Suvranu. Mechanical properties and instabilities of ordered graphene oxide C6O monolayers. RSC ADVANCES[J]. 2013, 3(46): 24337-24344, http://dx.doi.org/10.1039/c3ra44949a.
[215] Peng, Qing, De, Suvranu. Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2013, 15(44): 19427-19437, https://www.webofscience.com/wos/woscc/full-record/WOS:000326220000040.
[216] Peng, Qing, Ji, Wei, De, Suvranu. Mechanical properties of graphyne monolayers: a first-principles study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2012, 14(38): 13385-13391, [217] Peng, Qing, De, Suvranu. Tunable band gaps of mono-layer hexagonal BNC heterostructures. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES[J]. 2012, 44(7-8): 1662-1666, [218] Peng, Qing, Ji, Wei, De, Suvranu. Mechanical properties of the hexagonal boron nitride monolayer: Ab initio study. COMPUTATIONAL MATERIALS SCIENCE[J]. 2012, 56: 11-17, http://dx.doi.org/10.1016/j.commatsci.2011.12.029.
[219] Peng, Qing, Ji, Wei, Huang, Hanchen, De, Suvranu. Stability of self-interstitial atoms in hcp-Zr. JOURNAL OF NUCLEAR MATERIALS[J]. 2012, 429(1-3): 233-236, http://dx.doi.org/10.1016/j.jnucmat.2012.06.010.
[220] Peng, Qing, Zamiri, Amir R, Ji, Wei, De, Suvranu. Elastic properties of hybrid graphene/boron nitride monolayer. ACTA MECHANICA[J]. 2012, 223(12): 2591-2596, https://www.webofscience.com/wos/woscc/full-record/WOS:000310742400006.
[221] Peng, Qing, Cohen, R E. Origin of pyroelectricity in LiNbO3. PHYSICAL REVIEW B[J]. 2011, 83(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000292038700001.
[222] Peng, Qing, Lu, Gang. A comparative study of fracture in Al: Quantum mechanical vs. empirical atomistic description. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS[J]. 2011, 59(4): 775-786, http://dx.doi.org/10.1016/j.jmps.2011.01.008.
[223] Peng, Qing, Zhang, Xu, Lu, Gang. Structure, mechanical and thermodynamic stability of vacancy clusters in Cu. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING[J]. 2010, 18(5): https://www.webofscience.com/wos/woscc/full-record/WOS:000279003900009.
[224] Peng, Qing, Zhang, Xu, Lu, Gang. Quantum mechanical simulations of nanoindentation of Al thin film. COMPUTATIONAL MATERIALS SCIENCE[J]. 2010, 47(3): 769-774, http://dx.doi.org/10.1016/j.commatsci.2009.11.002.
[225] Zhang, Xu, Peng, Qing, Lu, Gang. Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals. PHYSICAL REVIEW B[J]. 2010, 82(13): https://www.webofscience.com/wos/woscc/full-record/WOS:000283291200002.
[226] Zhao, Yi, Wang, Chongyu, Peng, Qing, Lu, Gang. Error analysis and applications of a general QM/MM approach. COMPUTATIONAL MATERIALS SCIENCE[J]. 2010, 50(2): 714-719, http://dx.doi.org/10.1016/j.commatsci.2010.09.038.
[227] Peng, Qing, Zhang, Xu, Huang, Chen, Carter, Emily A, Lu, Gang. Quantum mechanical study of solid solution effects on dislocation nucleation during nanoindentation. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING[J]. 2010, 18(7): http://dx.doi.org/10.1088/0965-0393/18/7/075003.
[228] Qing Peng, Michael Barootkoob, Chandrasekhar Roychoudhuri. What can we learn by differentiating between the physical processes behind interference and diffraction phenomena. SPIEnull. 2009, https://www.spiedigitallibrary.org/conference-proceedings-of-spie/7421/1/What-can-we-learn-by-differentiating-between-the-physical-processes/10.1117/12.828572.short.
[229] Qing Peng, Xu Zhang, Linda Huang, Emily A. Carter, Gang Lu. Quantum Simulation of Materials at Micron Scales. Oberwolfach Reportsnull. 2008, [230] Peng, Qing, Zhang, Xu, Hung, Linda, Carter, Emily A, Lu, Gang. Quantum simulation of materials at micron scales and beyond. PHYSICAL REVIEW B[J]. 2008, 78(5): http://dx.doi.org/10.1103/PhysRevB.78.054118.
[231] Chandrasekhar Roychoudhuri, Narasimha S. Prasad, Qing Peng. Can the 'photon interferes only with itself' hypothesis be reconciled with superposition of light from multiple beams or sources?. SPIEnull. 2007, https://www.spiedigitallibrary.org/conference-proceedings-of-spie/6664/1/Can-the-photon-interferes-only-with-itself-hypothesis-be-reconciled/10.1117/12.734363.short.
[232] Utz, M, Peng, Q, Nandagopal, M. Athermal simulation of plastic deformation in amorphous solids at constant pressure. JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS[J]. 2004, 42(11): 2057-2065, https://www.webofscience.com/wos/woscc/full-record/WOS:000221527400005.

（1） First-Principles Quantum Simulations, InTech, 2012-10, 第 1 作者
（2） Mechanical stabilities and properties of graphene, and its modification by BN predicted from first-principles calculations, CRC Pres, 2016-05, 第 1 作者

   

（ 1 ） 力英计划, 负责人, 研究所自选, 2021-12--2024-12
（ 2 ） 面向高速通讯微电子器件冷却的高性能热电材料设计、合成、机理 研究和产品开发, 参与, 地方任务, 2021-05--2026-04
（ 3 ） 蓝宝石衬底的超声辅助固相反应研磨加工机理及关键技术研究, 参与, 国家任务, 2022-01--2025-12
（ 4 ） 碳化硅衬底加工损伤形成及控制关键技术研究, 参与, 地方任务, 2021-11--2024-11
（ 5 ） 铁裂尖氢致纳米空穴萌生至开裂的多尺度模拟研究, 负责人, 国家任务, 2023-01--2026-12
（ 6 ） 钢中氢致开裂的多尺度模拟, 负责人, 研究所自选, 2022-12--2024-11

中国科学院力学研究所彭庆研究组长期招收硕士、博士、联合培养、访问学者、特别研究助理、助理研究员、副研究员、研究员等。欢迎咨询，敬请转告。

我们的招新广告请见： https://qpeng.org/ad/postdoc2022.pdf 欢迎咨询，敬请转告。

我们研究小组每周的单独讨论会可以通过以下程序预约。请大家一般约在下午3点-5点之间，时间可以15分钟，30分钟，或1个小时。https://meetings-eu1.hubspot.com/qing 

链接：国科大SEP 教育业务接入平台  国科大教师系统网页编辑   国科大慧科研

游子：www.youzi.com

QPeng: http://qpeng.org

QCDFT: http://qcdft.com

¹ State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China

² School of Engineering Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

³ School of Science, Harbin Institute of Technology, Shenzhen 518055, China

*Correspondences should be addressed to pengqing@imech.ac.cn (Q.P.).

• Q. P. would like to acknowledge the support provided by National Natural Science Foundation of China (Grant No. 12378272) and LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences (Grant No.  E1Z1011001).

• This work is funded through the Shenzhen Science and Technology Program (Grant No. KQTD20200820113045081)

• This research was financially supported by the Open Research Fund from the State Key Laboratory of Rolling and Automation, Northeastern University (Grant No. 2022RALKFKT006).

• Z.H. and Q.P. would like to acknowledge the support provided by National Natural Science Foundation of China (Grant No. 52175404).