| Efficiency and fidelity of molecular simulations relevant to dislocation evolutions |
| Shuang F(双飞) ; Xiao P(肖攀); 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.
|
| 发表期刊 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 2017-11-01
|
| 卷号 | 139页码:266-272 |
| ISSN | 0927-0256
|
| 摘要 | The comparative simulations of dislocation evolution in nanoindentation are carried out in terms of both molecular dynamics (MD) and energy minimization (EM) methods, to explore what really govern the computational efficiency and fidelity in molecular simulations relevant to dislocation evolutions. It is found that although all simulations can present similar relationship between indentation force and depth, there still might be some significant differences in the simulated dislocation patterns and computational efficiency. Firstly, the EM simulations show more complicated dislocations. Secondly, the necessary computational effort of EM increases nonlinearly with indentation depth, compared to the linear dependence in MD simulations, namely EM shows higher efficiency than MD in shallow indentation, but vice versa in deeper ones. More importantly, it is revealed that the time consumption of the minimization iteration is strongly dependent on the moving of dislocation loops and increases greatly when dislocation loops move long distances. Whereas MD simulations of complicated dislocations patterns may need less time cost but present immature dislocation evolutions, since the relaxation steps in MD simulations are fixed beforehand, regardless of the dislocation loops moving to equilibrium state or not. (C) 2017 Elsevier B.V. All rights reserved. |
| 关键词 | Molecular Dynamics
Energy Minimization
Dislocation Evolution
Computational Efficiency
|
| DOI | 10.1016/j.commatsci.2017.07.044
|
| URL | 查看原文
|
| 收录类别 | SCI
; EI
|
| 语种 | 英语
|
| WOS记录号 | WOS:000411749000032
|
| 关键词[WOS] | STATISTICAL THERMODYNAMICS
; DYNAMICS SIMULATION
; FINITE-TEMPERATURE
; INDENTATION
; MECHANICS
; SIZE
; MINIMIZATION
; DEFORMATION
; PLASTICITY
; CONTINUUM
|
| WOS研究方向 | Materials Science
|
| WOS类目 | Materials Science, Multidisciplinary
|
| 项目资助者 | National Natural Science Foundation of China(11672298
; Chinese Academy of Sciences(XDB22040501)
; 11432014
; 11372316)
|
| 课题组名称 | LNM材料的分子/细观统计力学行为
|
| 论文分区 | 二类
|
| 力学所作者排名 | 1
|
| 引用统计 |
|
| 文献类型 | 期刊论文
|
| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/70077
|
| 专题 | 非线性力学国家重点实验室
|
| 通讯作者 | Xiao, P (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China. |
推荐引用方式
GB/T 7714 |
Shuang F,Xiao P,Ke FJ,et al. Efficiency and fidelity of molecular simulations relevant to dislocation evolutions[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,139:266-272.
|
| APA |
双飞,肖攀,柯孚久,白以龙,&Xiao, P .(2017).Efficiency and fidelity of molecular simulations relevant to dislocation evolutions.COMPUTATIONAL MATERIALS SCIENCE,139,266-272.
|
| MLA |
双飞,et al."Efficiency and fidelity of molecular simulations relevant to dislocation evolutions".COMPUTATIONAL MATERIALS SCIENCE 139(2017):266-272.
|
修改评论