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Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining
Wu ZB(武作兵); Zeng XC; Wu ZB(武作兵)
Source PublicationPhysical Review E
2014-09-04
Volume90Issue:3Pages:033303
ISSN1539-3755
AbstractThe 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.
KeywordQuasi-continuum Method Finite-temperature Nonzero Temperature Solid Systems Crystals Model
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000341266200005
Funding OrganizationOne 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.
DepartmentLNM微纳米流体力学
Classification一类
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/49043
Collection非线性力学国家重点实验室
Corresponding AuthorWu ZB(武作兵)
Recommended Citation
GB/T 7714
Wu ZB,Zeng XC,Wu ZB. Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining[J]. Physical Review E,2014,90(3):033303.
APA Wu ZB,Zeng XC,&武作兵.(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.
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