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Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 231, 页码: 12
Authors:  Xie, Lu;  Wu, Guangda;  Liaw, Peter K.;  Wang, Wenrui;  Li, Dongyue;  Peng Q(彭庆);  Zhang, Jie;  Zhang, Yong
Favorite  |  View/Download：129/0  |  Submit date：2023/12/11
High-entropy alloy  Temperature gradient  Stress distribution  Cooling rate  
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260
Authors:  Peng Q(彭庆);  Yuan XZ(袁晓泽);  Zhao S(赵帅);  Zhou, Yuwei;  Wen, Xiaodong;  Chen, Xiaojia
Adobe PDF(3656Kb)  |  Favorite  |  View/Download：41/3  |  Submit date：2023/07/17
Crystal structure prediction  First -principles calculations  Mg-Bi-Sb alloy  Active learning strategy  Unitcell modeling  
Atomistic study of shock Hugoniot in columnar nanocrystalline copper 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 197, 页码: 8
Authors:  Hu JQ(胡剑桥);  Chen, Zhen
Adobe PDF(5712Kb)  |  Favorite  |  View/Download：208/42  |  Submit date：2021/08/30
Shock Hugoniot  Molecular dynamics  Columnar nanocrystal  Size effect  Shielding effect  
Hardening Ni3Al via complex stacking faults and twinning boundary 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 188, 页码: 8
Authors:  Zhang ZW(张志伟);  Fu, Qiang;  Wang J(王军);  Xiao P(肖攀);  Ke FJ(柯孚久);  Lu CS(卢春生)
Adobe PDF(11488Kb)  |  Favorite  |  View/Download：357/44  |  Submit date：2021/04/07
Ni3Al  Complex stacking faults  Hardness  Twinning boundary  Molecular dynamics  
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
Authors:  Fu XQ(付雪琼);  Liang LH(梁立红);  Wei YG(魏悦广)
Adobe PDF(3150Kb)  |  Favorite  |  View/Download：447/85  |  Submit date：2019/12/17
Interface energy  Interface slip  Dislocation network  Atomistic simulation  
Temperature-dependent phase transformation of ice-1h under ultrafast uniaxial compression: A molecular dynamics simulation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 162, 页码: 340-348
Authors:  Yin QY(殷秋运);  Hu LL;  Wu XQ(吴先前);  Xiao KL(肖凯璐);  Huang CG(黄晨光)
Adobe PDF(5581Kb)  |  Favorite  |  View/Download：297/76  |  Submit date：2019/05/29
Ice  Phase transformation  Dynamic behaviour  Molecular dynamics  
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)
Adobe PDF(5768Kb)  |  Favorite  |  View/Download：603/108  |  Submit date：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
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)
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Failure Mechanism  Sandwich Structure  Molecular Dynamics  Thickness-dependence  Micro-void Nucleation  Dihedral Distribution  
The atomistic simulation study of Ag/MgO interface tension fracture 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 142, 页码: 277-284
Authors:  You XM(尤雪梅);  Liang LH(梁立红);  Wei YG(魏悦广);  Liang, LH;  Wei, YG
View  |  Adobe PDF(1527Kb)  |  Favorite  |  View/Download：411/133  |  Submit date：2017/12/18
Interface Fracture  Stress  Displacement  Molecular Simulation