IMECH-IR  > 非线性力学国家重点实验室
SELF-ADAPTIVE MOLECULE/CLUSTER STATISTICAL THERMODYNAMICS METHOD FOR QUASI-STATIC DEFORMATION AT FINITE TEMPERATURE
Tan H(谭浩); Wang HY(汪海英); Xia MF(夏蒙棼); Ke FJ(柯孚久); Bai YL(白以龙); Wang, HY (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China
Source PublicationActa Mechanica Solida Sinica
2011
Volume24Issue:1Pages:92-100
ISSN0894-9166
AbstractHybrid molecule/cluster statistical thermodynamics (HMCST) method is an efficient tool to simulate nano-scale systems under quasi-static loading at finite temperature. In this paper, a self-adaptive algorithm is developed for this method. Explicit refinement criterion based on the gradient of slip shear deformation and a switching criterion based on generalized Einstein approximation is proposed respectively. Results show that this self-adaptive method can accurately find clusters to be refined or transferred to molecules, and efficiently refine or transfer the clusters. Furthermore, compared with fully atomistic simulation, the high computational efficiency of the self-adaptive method appears very attractive.
KeywordSelf-adaptive Slip Shear Deformation Particle Method Approximation Refinement Criterion Switching Criterion Free-energy-minimization Molecular-dynamics Continuum Models Element Solids
Subject AreaMaterials Science ; Mechanics
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000289128000005
WOS KeywordFREE-ENERGY-MINIMIZATION ; MOLECULAR-DYNAMICS ; CONTINUUM MODELS ; ELEMENT ; SOLIDS
WOS Research AreaMaterials Science ; Mechanics
WOS SubjectMaterials Science, Multidisciplinary ; Mechanics
Funding OrganizationProject supported by the National Natural Science Foundation of China (Nos. 10932011, 10772181, 10732090, 10772012 and 11021262) and the National Basic Research Program of China (No. 2007CB814803).
DepartmentLNM材料的分子/细观统计力学行为
ClassificationQ4
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/44944
Collection非线性力学国家重点实验室
Corresponding AuthorWang, HY (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech LNM, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Tan H,Wang HY,Xia MF,et al. SELF-ADAPTIVE MOLECULE/CLUSTER STATISTICAL THERMODYNAMICS METHOD FOR QUASI-STATIC DEFORMATION AT FINITE TEMPERATURE[J]. Acta Mechanica Solida Sinica,2011,24(1):92-100.
APA 谭浩,汪海英,夏蒙棼,柯孚久,白以龙,&Wang, HY .(2011).SELF-ADAPTIVE MOLECULE/CLUSTER STATISTICAL THERMODYNAMICS METHOD FOR QUASI-STATIC DEFORMATION AT FINITE TEMPERATURE.Acta Mechanica Solida Sinica,24(1),92-100.
MLA 谭浩,et al."SELF-ADAPTIVE MOLECULE/CLUSTER STATISTICAL THERMODYNAMICS METHOD FOR QUASI-STATIC DEFORMATION AT FINITE TEMPERATURE".Acta Mechanica Solida Sinica 24.1(2011):92-100.
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