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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
Authors:  Shuang F(双飞);  Xiao P(肖攀);  Shi RH;  Ke FJ(柯孚久);  Bai YL(白以龙)
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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
Authors:  Fu X Q;  Liang LH(梁立红);  Wei YG(魏悦广)
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Metal/oxide interface  Interface stress  Interface shear displacement  Misfit dislocation  Atomistic simulation  
Study on failure mechanism of Cu-polyethylene-Cu sandwich structure by molecular dynamics simulation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 154, 页码: 315-324
Authors:  Meng CY(孟昶宇);  Liao LJ(廖丽涓);  Huang CG(黄晨光)
View  |  Adobe PDF(3952Kb)  |  Favorite  |  View/Download:87/10  |  Submit date:2018/10/30
Failure Mechanism  Sandwich Structure  Molecular Dynamics  Thickness-dependence  Micro-void Nucleation  Dihedral Distribution  
Ploughing friction and nanohardness dependent on the tip tilt in nano-scratch test for single crystal gold 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 110, 页码: 54-61
Authors:  Liu XM(刘小明);  Liu ZL;  Wei YG(魏悦广);  Liu, XM (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
View  |  Adobe PDF(4321Kb)  |  Favorite  |  View/Download:180/41  |  Submit date:2016/01/08
Nano-friction  Tilt Effect  Pile-up  Local Plasticity  
Transition of mechanisms underlying the rate effects and its significance 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 98, 页码: 70-75
Authors:  Xiao P(肖攀);  Wang J(王军);  Yang R(杨荣);  Ke FJ(柯孚久);  Bai YL(白以龙);  Xiao, P (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
View  |  Adobe PDF(1741Kb)  |  Favorite  |  View/Download:237/77  |  Submit date:2015/03/17
Strain Rate Effect  Molecular Dynamics  Thermal Activation Model  Potential Landscapes  
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
Authors:  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.
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Nickel  Sulfur  First-principles  Diffusion  Stress Effect  
Hydrostatic pressure effects on deformation mechanisms of nanocrystalline fcc metals 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2014, 卷号: 85, 期号: 1, 页码: 8-15
Authors:  Yuan FP(袁福平);  Wu XL(武晓雷);  Yuan,FP (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
Adobe PDF(6206Kb)  |  Favorite  |  View/Download:427/134  |  Submit date:2014/04/18
Molecular Dynamics  Nanocrystalline Metals  Hydrostatic Pressure  
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
Authors:  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)  |  Favorite  |  View/Download:699/231  |  Submit date: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
Authors:  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)  |  Favorite  |  View/Download:512/206  |  Submit date:2013/01/18
First Principle Study  Graphene  Organic Molecules  Adsorption  Epitaxial Graphene  Suspended Graphene  Gas