A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale

doi:10.1016/j.commatsci.2015.07.036

	A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale
	Han, Tiansi 1; Cui, Junzhi1 ; Yu, Xingang 2; Yang, Yantao 1
	2015-11-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	109 页码:312-322
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.
关键词	Atomistic-to-continuum model Density functional theory Quantum strain energy density Basic deformation element Constitutive relation
DOI	10.1016/j.commatsci.2015.07.036
语种	英语
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
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000360248000041
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/20641
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.