Cluster statistical thermodynamics (CST) - To efficiently calculate quasi-static deformation at finite temperature based on molecular potential
文献类型：会议论文
| 作者 | Hu M; Wang HY(汪海英); Xia MF(夏蒙芬); Ke FJ(柯孚久) ; Bai YL(白以龙)
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| 出版日期 | 2007 |
| 会议名称 | IUTAM Symposium on Mechanical Behavior and Micro-Mechanics of Nanostructured Materials |
| 会议日期 | JUN 27-30, 2005 |
| 会议地点 | Beijing, PEOPLES R CHINA |
| 通讯作者 | Hu, M (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China. |
| 中文摘要 | For quasi-static deformations in engineering practice, molecular dynamics (MD) simulation requires computation resources that are not affordable even with ever-increasing computing power. In order to overcome this weakness, we developed a new method called cluster statistical thermodynamics (CST). By taking the advantage of statistical thermodynamics and adopting finite-element interpolation, the new approach can not only simulate quasi-static deformation but have very high computing efficiency. The new method is based on molecular potentials as MD does, but statistical thermodynamics help us greatly reduce the tedious calculation of thermal fluctuations of molecules. Therefore, the new method appears to be superior to MD in the simulations of quasi-static deformation. Especially CST works much more efficiently than MD with much less storage space and CPU time. In this paper, we illustrate the new methodology by means of some examples of two-dimensional quasi-static tensile process at 300 K. It is found that the results obtained with CST are in good agreement with those obtained by fully atomistic simulations and CST is 600 times faster than MD. Hence, the new method seems to be a very efficient and promising approach to numerical simulations of solid deformations under quasi-static loadings and at finite temperatures, based on molecular potentials. |
| 收录类别 | CPCI-S ; EI |
| 会议录 | IUTAM Symposium on Mechanical Behavior and Micro-Mechanics of Nanostructured Materials
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| 会议录出版者 | SPRINGER |
| 会议录出版地 | DORDRECHT |
| 语种 | 英语 |
| ISBN号 | 978-1-4020-5623-9 |
| WOS记录号 | WOS:000245400900016 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/58890]  |
| 专题 | 力学研究所_力学所知识产出(1956-2008) |
| 推荐引用方式 GB/T 7714 | Hu M,Wang HY,Xia MF,et al. Cluster statistical thermodynamics (CST) - To efficiently calculate quasi-static deformation at finite temperature based on molecular potential[C]. 见:IUTAM Symposium on Mechanical Behavior and Micro-Mechanics of Nanostructured Materials. Beijing, PEOPLES R CHINA. JUN 27-30, 2005. |
入库方式： OAI收割
来源：力学研究所
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