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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)
Source PublicationComposites Part B-Engineering
2012
Volume43Issue:1Pages:57-63
ISSN1359-8368
Abstract

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.

KeywordFree-energy-minimization Elastic Properties Size Defects Solids Nanowires Mechanics Nano-structures Mechanical Properties Computational Modeling Micro-mechanics
Subject Area微机电系统中的固体力学问
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000299975400011
DepartmentLNM材料的分子/细观统计力学行为
Classification一类
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/45746
Collection非线性力学国家重点实验室
Recommended Citation
GB/T 7714
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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