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 |
ISSN | 1359-8368 |
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 |
URL | 查看原文 |
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 |
论文分区 | 一类 |
引用统计 | |
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 |
推荐引用方式 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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