Investigating the temperature dependence of elastic constants by thermal fluctuation formula
文献类型：期刊论文
| 作者 | Lin, Ping1,2; Yan, Xue-Song1,2 ; Qi, Xin1,2; Yang, Lei1,2,3
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| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2011-08-01 |
| 卷号 | 406页码:3018-3022 |
| 关键词 | Thermal fluctuation formula Mechanical properties Molecular dynamics simulations |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2011.04.069 |
| 英文摘要 | The differences between the calculated values of elastic constants of materials and the experimental data are consistently restricting the application of thermal fluctuation formula to the mechanical properties of materials. In this work, the temperature dependence of elastic constants of many-body potentials is studied by thermal fluctuation formula. The differences between the calculated values and the experimental data are investigated in detail. Our studies show that the differences come from the thermal expansion of the materials: the calculated zero-stress states are bigger than the experimental zero-stress states of the materials, and this deviation makes Born terms of the thermal fluctuation formula decrease sharply as the temperature increases, while the fluctuation terms and the kinetic terms change little. As a result, the elastic constants, which are the sum of these three terms, decrease faster than the experimental data as the temperature increases. Our studies show that when the experimental zero-stress states are used as the reference states in constant volume and constant energy (NVE) simulations, the elastic constants calculated by thermal fluctuation formula are in good agreement with the experimental values. (C) 2011 Elsevier B.V. All rights reserved. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; EMBEDDED-ATOM METHOD ; ALLOYS ; METALS ; POTENTIALS |
| 资助项目 | China National Natural Science Foundation[91026005] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000292302700014 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | China National Natural Science Foundation |
| 源URL | [http://119.78.100.186/handle/113462/35086]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Qi, Xin |
| 作者单位 | 1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100000, Peoples R China 3.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lin, Ping,Yan, Xue-Song,Qi, Xin,et al. Investigating the temperature dependence of elastic constants by thermal fluctuation formula[J]. PHYSICA B-CONDENSED MATTER,2011,406:3018-3022. |
| APA | Lin, Ping,Yan, Xue-Song,Qi, Xin,&Yang, Lei.(2011).Investigating the temperature dependence of elastic constants by thermal fluctuation formula.PHYSICA B-CONDENSED MATTER,406,3018-3022. |
| MLA | Lin, Ping,et al."Investigating the temperature dependence of elastic constants by thermal fluctuation formula".PHYSICA B-CONDENSED MATTER 406(2011):3018-3022. |
入库方式： OAI收割
来源：近代物理研究所
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