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Reactive molecular dynamics simulation of the amorphous carbon growth: Effect of the carbon triple bonds 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 169
Authors:  Li, Xiaowei;  Mizuseki, Hiroshi;  Pai, Sung Jin;  Lee, Kwang-Ryeol
Favorite  |  View/Download:2/0  |  Submit date:2019/12/18
DIAMOND-LIKE CARBON  FORCE-FIELD  STRUCTURAL-PROPERTIES  FRICTION  REAXFF  FILMS  GRAPHITIZATION  EVOLUTION  COATINGS  ENERGY  
First-principles study of the electronic, optical and transport of few-layer semiconducting MXene 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 168, 页码: 137-143
Authors:  Zhou, Yuhong;  Peng, Zhenbo;  Chen, Yadong;  Luo, Kan;  Zhang, Jian;  Du, Shiyu
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CONDUCTIVITY  MOS2  
Role of unsaturated hydrocarbon lubricant on the friction behavior of amorphous carbon films from reactive molecular dynamics study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 161, 页码: 2019-01-09
Authors:  Li, Xiaowei;  Wang, Aiying;  Lee, Kwang-Ryeol
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DIAMOND-LIKE CARBON  TOTAL-ENERGY CALCULATIONS  AB-INITIO  STRUCTURAL-PROPERTIES  SCALE TRIBOLOGY  MECHANISM  STRESS  TRANSFORMATION  SIMULATIONS  HYDROGEN  
Comparison of empirical potentials for calculating structural properties of amorphous carbon films by molecular dynamics simulation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 151, 页码: 246-254
Authors:  Li, Xiaowei;  Wang, Aiying;  Lee, Kwang-Ryeol
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Diamond-like Carbon  Chemical-vapor-deposition  Hydrocarbons  Growth  Energy  Evolution  Atoms  Xps  
A theoretical study of thermal vacancy formation enthalpy of disordered FePt doped by Cu, Zn and Ag 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 144, 页码: 120-125
Authors:  Luo, H. B.;  Du, J.;  Yan, A. R.;  Liu, J. P.
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Thin-films  Alloy  Nanoparticles  
Thermal vacancy formation enthalpy of random solid solutions: The FePt case 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 143, 页码: 206-211
Authors:  Luo, H. B.;  Hu, Q. M.;  Du, J.;  Yan, A. R.;  Liu, J. P.
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Potential Model  Alloys  Nanoparticles  Coercivity  Transition  Energetics  Metals  Energy  
Stability and electronic properties of sulfur terminated two-dimensional early transition metal carbides and nitrides (MXene) 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 153, 页码: 303-308
Authors:  Yang, Jianhui;  Wang, Anping;  Zhang, Shaozheng;  Wu, Helan;  Chen, Liang
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Total-energy Calculations  Wave Basis-set  Nh3 Sensor  Intercalation  Monolayer  1st-principles  Carbosulfide  Multilayer  Capturer  Niobium  
Abnormal grain growth of UO2 with pores in the final stage of sintering: A phase field study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 145, 页码: 24-34
Authors:  Guo, Yaolin;  Liu, Zhen;  Huang, Qing;  Lin, Cheng-Te;  Du, Shiyu
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Uranium-dioxide  Kinetics  Simulation  Energy  Model  Size  Systems  
Tuning magnetic properties of Cr2M2C3T2 (M = Ti and V) using extensile strain 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 139, 页码: 313-319
Authors:  Yang, Jianhui;  Luo, Xuepiao;  Zhou, Xumeng;  Zhang, Shaozheng;  Liu, Jia;  Xie, Yan;  Lv, Liang;  Chen, Liang
Favorite  |  View/Download:21/0  |  Submit date:2017/12/25
Current rectification induced by V-doped and Sc-doped in Ti2CO2 devices 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 138, 页码: 175-182
Authors:  Zhou, Yuhong;  Zhai, Guangmei;  Yan, Tao;  Huang, Qing;  Guo, Zhansheng;  Lin, Cheng-Te;  Du, Shiyu
Favorite  |  View/Download:11/0  |  Submit date:2017/12/25