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Modeling of atomistic scale shear failure of Ag/MgO interface with misfit dislocation network 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 170, 页码: UNSP 109151
作者:  Fu XQ(付雪琼);  Liang LH(梁立红);  Wei YG(魏悦广)
浏览  |  Adobe PDF(3150Kb)  |  收藏  |  浏览/下载：425/81  |  提交时间：2019/12/17
Interface energy  Interface slip  Dislocation network  Atomistic simulation  
Formation and migration of helium pair in bcc Fe from first principle calculations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 170, 页码: UNSP 109192
作者:  Li LL;  Shi JY;  Peng L;  Jiang W;  Qian GA(钱桂安)
浏览  |  Adobe PDF(1512Kb)  |  收藏  |  浏览/下载：253/93  |  提交时间：2019/12/17
First-principle  Helium pair  Migration  Bcc Fe  
Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 156, 页码: 135-141
作者:  Shuang F(双飞);  Xiao P(肖攀);  Shi RH;  Ke FJ(柯孚久);  Bai YL(白以龙)
浏览  |  Adobe PDF(5768Kb)  |  收藏  |  浏览/下载：545/94  |  提交时间：2019/04/11
Energy minimization  Fast inertial relaxation engine method  Integration formulations  Molecular simulations  
Atomistic simulation study on the shear behavior of Ag/MgO interface 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 155, 页码: 116-128
作者:  Fu X Q;  Liang LH(梁立红);  Wei YG(魏悦广)
浏览  |  Adobe PDF(4995Kb)  |  收藏  |  浏览/下载：250/94  |  提交时间：2018/12/12
Metal/oxide interface  Interface stress  Interface shear displacement  Misfit dislocation  Atomistic simulation  
Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2016, 卷号: 115, 页码: 170-176
作者:  Li YP;  Han C;  Zhang CL;  Jia K;  Han PD;  Wu XL(武晓雷);  Li, YP;  Zhang, CL (reprint author), Taiyuan Univ Technol, 79 West Yingze St, Taiyuan 030024, Peoples R China.
浏览  |  Adobe PDF(1941Kb)  |  收藏  |  浏览/下载：418/100  |  提交时间：2016/03/21
Alloying  Impurities Segregation  Gamma-fe  Grain Boundary Cohesion  Dft  
Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2014, 卷号: 90, 期号: 04, 页码: 137-142
作者:  Dong N;  Zhang CL;  Liu H;  Li J;  Wu XL(武晓雷);  Han PD;  Han, PD (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 Yingze St, Taiyuan 030024, Peoples R China.
Adobe PDF(1505Kb)  |  收藏  |  浏览/下载：776/153  |  提交时间：2014/07/03
Nickel  Sulfur  First-principles  Diffusion  Stress Effect  
Negative differential resistance behavior of silicon monatomic chain encapsulated in carbon nanotubes 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2012, 卷号: 62, 页码: 87-92
作者:  Zhang YY(张营营);  Wang FC(王奉超);  Zhao YP(赵亚溥);  Zhao, YP;  Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Adobe PDF(1095Kb)  |  收藏  |  浏览/下载：951/287  |  提交时间：2013/01/18
Silicon Monatomic Chain  Size-selective Encapsulation  Electronic Transport Properties  Negative Differential Resistance  Transmission Spectrum  Field-effect Transistors  Single  Nanowires  Simulations  
First principle study of the interaction and charge transfer between graphene and organic molecules 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2012, 卷号: 56, 页码: 79-84
作者:  Chi M(迟美);  Zhao YP(赵亚溥);  Zhao, YP;  Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Adobe PDF(867Kb)  |  收藏  |  浏览/下载：1515/945  |  提交时间：2013/01/18
First Principle Study  Graphene  Organic Molecules  Adsorption  Epitaxial Graphene  Suspended Graphene  Gas