Selected(0)Clear
Items/Page: Sort: |
| 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 Favorite  |  View/Download:31/0  |  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:176/33  |  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:319/35  |  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) View  |  Adobe PDF(3150Kb)  |  Favorite  |  View/Download:414/76  |  Submit date: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 Authors: Li LL; Shi JY; Peng L; Jiang W; Qian GA(钱桂安) View  |  Adobe PDF(1512Kb)  |  Favorite  |  View/Download:245/90  |  Submit date: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 Authors: Yin QY(殷秋运); Hu LL; Wu XQ(吴先前); Xiao KL(肖凯璐); Huang CG(黄晨光) View  |  Adobe PDF(5581Kb)  |  Favorite  |  View/Download:268/71  |  Submit date: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 Authors: Hu JQ(胡剑桥); Zhuang Z; Liu FX; Liu XM(刘小明); Liu ZL View  |  Adobe PDF(1612Kb)  |  Favorite  |  View/Download:463/104  |  Submit date: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 Authors: Shuang F(双飞); Xiao P(肖攀); Shi RH; Ke FJ(柯孚久); Bai YL(白以龙) View  |  Adobe PDF(5768Kb)  |  Favorite  |  View/Download:537/92  |  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) View  |  Adobe PDF(4995Kb)  |  Favorite  |  View/Download:244/91  |  Submit date: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 Authors: Meng CY(孟昶宇); Liao LJ(廖丽涓); Huang CG(黄晨光) View  |  Adobe PDF(3952Kb)  |  Favorite  |  View/Download:360/133  |  Submit date:2018/10/30 Failure Mechanism Sandwich Structure Molecular Dynamics Thickness-dependence Micro-void Nucleation Dihedral Distribution |