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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:123/0  |  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:39/2  |  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:200/38  |  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:352/43  |  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:442/84  |  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:268/101  |  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:293/76  |  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:492/116  |  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:583/104  |  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:280/112  |  Submit date:2018/12/12 Metal/oxide interface Interface stress Interface shear displacement Misfit dislocation Atomistic simulation |