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| 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
作者: Peng Q(彭庆); Yuan XZ(袁晓泽); Zhao S(赵帅) ; Zhou, Yuwei; Wen, Xiaodong; Chen, Xiaojia
 Adobe PDF(3656Kb) |  收藏 | 浏览/下载：31/0 | 提交时间：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
作者: Hu JQ(胡剑桥); Chen, Zhen
Adobe PDF(5712Kb) | 收藏 | 浏览/下载：184/36 | 提交时间：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
作者: 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) | 收藏 | 浏览/下载：328/37 | 提交时间：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
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：422/80 | 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：250/91 | 提交时间：2019/12/17
First-principle Helium pair Migration Bcc Fe |
| 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
作者: Yin QY(殷秋运); Hu LL; Wu XQ(吴先前); Xiao KL(肖凯璐); Huang CG(黄晨光)
浏览 | Adobe PDF(5581Kb) | 收藏 | 浏览/下载：276/72 | 提交时间：2019/05/29
Ice Phase transformation Dynamic behaviour Molecular dynamics |
| Investigation of grain boundary and orientation effects in polycrystalline metals by a dislocation-based crystal plasticity model 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 159, 页码: 86-94
作者: Hu JQ(胡剑桥); Zhuang Z; Liu FX; Liu XM(刘小明); Liu ZL
浏览 | Adobe PDF(1612Kb) | 收藏 | 浏览/下载：470/107 | 提交时间：2019/04/11
Dislocation-based crystal plasticity Polycrystalline metal Grain size effect Grain orientation effect |
| 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 |
| 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
作者: Meng CY(孟昶宇); Liao LJ(廖丽涓); Huang CG(黄晨光)
浏览 | Adobe PDF(3952Kb) | 收藏 | 浏览/下载：367/134 | 提交时间：2018/10/30
Failure Mechanism Sandwich Structure Molecular Dynamics Thickness-dependence Micro-void Nucleation Dihedral Distribution |
