IMECH-IR  > 非线性力学国家重点实验室
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
ISSN1539-3755
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
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
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
文件名: PhysRevE.90.033303.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

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。