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Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA
Zhang, Haijun1,2; Li, Chenhui3; Djemia, Philippe3; Yang, Rui1; Hu, Qingmiao1
Corresponding AuthorHu, Qingmiao(qmhu@imr.ac.cn)
2020-05-15
Source PublicationJOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN1005-0302
Volume45Pages:92-97
AbstractFirst-principles methods based on density functional theory (DFT) are nowadays routinely applied to calculate the elastic constants of materials at temperature of 0 K. Nevertheless, the first-principles calculations of elastic constants at finite temperature are not straightforward. In the present work, the feasibility of the ab initio molecular dynamic (AIMD) method in calculations of the temperature dependent elastic constants of relatively "soft" metals, taking face centered cubic (FCC) aluminum (Al) as example, is explored. The AIMD calculations are performed with carefully selected strain tensors and strain magnitude. In parallel with the AIMD calculations, first-principles calculations with the quasiharmonic approximation (QHA) are performed as well. We show that all three independent elastic constant components (C-11, C-12 and C-44) of Al from both the AIMD and QHA calculations decrease with increasing temperature T, in good agreement with those from experimental measurements. Our work allows us to quantify the individual contributions of the volume expansion, lattice vibration (excluding those contributed to the volume expansion), and electronic temperature effects to the temperature induced variation of the elastic constants. For Al with stable FCC crystal structure, the volume expansion effect contributes the major part (about 75%similar to 80%) in the temperature induced variation of the elastic constants. The contribution of the lattice vibration is minor (about 20%similar to 25%) while the electronic temperature effect is negligible. Although the elastic constants soften with increasing temperature, FCC Al satisfies the Born elastic stability criteria with temperature up to the experimental melting point. (C) 2020 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
KeywordElastic constant First-principle Molecular dynamics Vibration Aluminum
Funding OrganizationNational Key Research and Development Program of China ; National Nature Science Foundation of China ; National Key Basic Research Program
DOI10.1016/j.jmst.2019.11.029
Indexed BySCI
Language英语
Funding ProjectNational Key Research and Development Program of China[2016YFB0701301] ; National Nature Science Foundation of China[91860107] ; National Key Basic Research Program[2014CB644001]
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000526956200010
PublisherJOURNAL MATER SCI TECHNOL
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/138583
Collection中国科学院金属研究所
Corresponding AuthorHu, Qingmiao
Affiliation1.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Peoples R China
3.Univ Paris 13, Sorbonne Paris Cite, LSPM CNRS3407, F-93430 Villetaneuse, France
Recommended Citation
GB/T 7714
Zhang, Haijun,Li, Chenhui,Djemia, Philippe,et al. Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2020,45:92-97.
APA Zhang, Haijun,Li, Chenhui,Djemia, Philippe,Yang, Rui,&Hu, Qingmiao.(2020).Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,45,92-97.
MLA Zhang, Haijun,et al."Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 45(2020):92-97.
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