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A local Quantum-Atomistic-Continuum model for mechanical behaviors at micro-nano scale
Han, Tiansi1; Cui, Junzhi1; Yu, Xingang2; Yang, Yantao1
2015-11-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume109Pages:312-322
AbstractTo 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.
KeywordAtomistic-to-continuum model Density functional theory Quantum strain energy density Basic deformation element Constitutive relation
DOI10.1016/j.commatsci.2015.07.036
Language英语
Funding ProjectNational 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 Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000360248000041
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.amss.ac.cn/handle/2S8OKBNM/20641
Collection计算数学与科学工程计算研究所
Corresponding AuthorHan, Tiansi
Affiliation1.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
Recommended Citation
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.
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