A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale
文献类型：期刊论文
| 作者 | Han, Tiansi1; Cui, Junzhi1 ; Yu, Xingang2; Yang, Yantao1
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2015-11-01 |
| 卷号 | 109页码:312-322 |
| 关键词 | Atomistic-to-continuum model Density functional theory Quantum strain energy density Basic deformation element Constitutive relation |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2015.07.036 |
| 英文摘要 | To study non-linear mechanical properties of materials from electronic structure information, we present a physics-based sequential model in this paper. We formulate the ground state strain energy functional to extract continuum description of mechanical quantities from quantum scale. For the large-scale Kohn-Sham density functional calculation, we use linear combination of small-scale interactions to approximate the initial many-body interaction. The expansion is taken to an even-order to keep both the precision and the surface effect. In our deformation framework, the low-frequency deformation part of total displacement is decoupled from the high-frequency thermal vibration. Basic elements are determined based on complex Bravais lattice. Continuum mechanical tensors, such as the Cauchy stress and the elastic constant, are explicitly derived from discrete atomistic system. To confirm the validation of our model, we simulate 3-dimensional single copper nanowires under external tension and bending, along with comparisons against other experimental results. (C) 2015 Elsevier B.V. All rights reserved. |
| 资助项目 | National Basic Research Program of China (973 Program)[2012CB025904] ; National Natural Science Foundation of China[11102221] ; State Key Laboratory of Science and Engineering Computing (LSEC) |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000360248000041 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/20640]  |
| 专题 | 计算数学与科学工程计算研究所 |
| 通讯作者 | Han, Tiansi |
| 作者单位 | 1.Chinese Acad Sci, Acad Math & Syst Sci, LSEC, ICMSEC, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Phys, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Tiansi,Cui, Junzhi,Yu, Xingang,et al. A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,109:312-322. |
| APA | Han, Tiansi,Cui, Junzhi,Yu, Xingang,&Yang, Yantao.(2015).A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale.COMPUTATIONAL MATERIALS SCIENCE,109,312-322. |
| MLA | Han, Tiansi,et al."A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale".COMPUTATIONAL MATERIALS SCIENCE 109(2015):312-322. |
入库方式： OAI收割
来源：数学与系统科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。