Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining | |
Wu ZB(武作兵); Zeng XC | |
发表期刊 | Physical Review E |
2014-09-04 | |
卷号 | 90期号:3页码:033303 |
ISSN | 1539-3755 |
摘要 | The quasicontinuum method was previously extended to the nonzero temperature conditions by implementing a free-energy correction on non-nodal atoms in coarse-grained solid systems to avoid the dynamical constraint, [Diestler, Wu, and Zeng, J. Chem. Phys. 121, 9279 (2004)]. In this paper, we combine the extended quasicontinuum method and an atomistic simulation to treat the monolayer film lubrication with elastic (nonrigid) substrates. It is shown that the multiscale method with the coarse-graining local elements in the merging regions between the atomistic and continuous descriptions of the substrates can reasonably predict the shear stress profile, the mean separation curve, and the transverse stress profile in the fully atomistic simulation for the tribological system. Moreover, when the nonlocal elements are placed in the merging regions, the inhomogeneous solid atoms in the near regions covered by the cut-off circles of the nonlocal elements replace the homogeneous ones at the equilibrium configuration for the free-energy correction on the non-nodal atoms. The treatment can cause an unphysical sliding between the near and far regions of the upper substrate. It is shown that if the free-energy correction on the non-nodal atoms in the coarse-grained merging regions is removed, the multiscale method can still well reproduce the shear stress profile, the mean separation curve, and the transverse stress profile obtained from the fully atomistic simulation for the system. |
关键词 | Quasi-continuum Method Finite-temperature Nonzero Temperature Solid Systems Crystals Model |
URL | 查看原文 |
收录类别 | SCI ; EI |
语种 | 英语 |
WOS记录号 | WOS:000341266200005 |
项目资助者 | One of the authors (Z.-B.W.) thanks the National Science Foundation of China for partial support through the Grants No. 11172310, No. 11472284, and the IMECHCAS SHENTENG-1800 and SCCAS SHENTENG-7000 research computing facilities for assisting in the computation. |
论文分区 | 一类 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/49043 |
专题 | 非线性力学国家重点实验室 |
通讯作者 | Wu ZB(武作兵) |
推荐引用方式 GB/T 7714 | Wu ZB,Zeng XC. Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining[J]. Physical Review E,2014,90,3,:033303. |
APA | Wu ZB,&Zeng XC.(2014).Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining.Physical Review E,90(3),033303. |
MLA | Wu ZB,et al."Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining".Physical Review E 90.3(2014):033303. |
条目包含的文件 | 下载所有文件 | |||||
文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
PhysRevE.90.033303.p(304KB) | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 |
个性服务 |
推荐该条目 |
保存到收藏夹 |
查看访问统计 |
导出为Endnote文件 |
Lanfanshu学术 |
Lanfanshu学术中相似的文章 |
[Wu ZB(武作兵)]的文章 |
[Zeng XC]的文章 |
百度学术 |
百度学术中相似的文章 |
[Wu ZB(武作兵)]的文章 |
[Zeng XC]的文章 |
必应学术 |
必应学术中相似的文章 |
[Wu ZB(武作兵)]的文章 |
[Zeng XC]的文章 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论