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Molecular statistical thermodynamics - A distinct and efficient numerical approach to quasi-static analysis of nanomaterials at finite temperature
Xiao P(肖攀); Wang J(王军); Ke FJ(柯孚久); Bai YL(白以龙)
发表期刊Composites Part B-Engineering
2012
卷号43期号:1页码:57-63
ISSN1359-8368
摘要

This paper briefly reviews a distinct and efficient numerical approach to quasi-static analysis of nanomaterials at finite temperature: molecular statistical thermodynamics (MST), especially its various applications and efficiency. Different from molecular dynamics (MD) based on Newton equations, MST is a half-analytical numerical method based on the minimization of Helmholtz free energy. The applications of MST to compression of nanorods, nanoindentations and tension of nanowires show that MST is capable of characterizing the nucleation, propagation and interaction of dislocations as well as phase transformations involved in quasi-static deformations. Not only the mechanical responses and properties calculated with MST are in agreement with MD simulations, but the size effect of Young’s modulus of zinc oxide nanowires calculated with MST are also in good consistency with experimental results. All these results justify the reliability of MST. Furthermore, the efficiency analysis indicates that MST is dramatically faster than MD for quasi-static processes and is expected to be capable of simulating nanomaterials at larger scales with high efficiency.

关键词Free-energy-minimization Elastic Properties Size Defects Solids Nanowires Mechanics Nano-structures Mechanical Properties Computational Modeling Micro-mechanics
学科领域微机电系统中的固体力学问
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收录类别SCI ; EI
语种英语
WOS记录号WOS:000299975400011
课题组名称LNM材料的分子/细观统计力学行为
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被引频次:8[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/311007/45746
专题非线性力学国家重点实验室
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Xiao P,Wang J,Ke FJ,et al. Molecular statistical thermodynamics - A distinct and efficient numerical approach to quasi-static analysis of nanomaterials at finite temperature[J]. Composites Part B-Engineering,2012,43,1,:57-63.
APA Xiao P,Wang J,Ke FJ,&Bai YL.(2012).Molecular statistical thermodynamics - A distinct and efficient numerical approach to quasi-static analysis of nanomaterials at finite temperature.Composites Part B-Engineering,43(1),57-63.
MLA Xiao P,et al."Molecular statistical thermodynamics - A distinct and efficient numerical approach to quasi-static analysis of nanomaterials at finite temperature".Composites Part B-Engineering 43.1(2012):57-63.
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