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First-Principles Study on Free Energy and Elastic Properties of Disordered beta-Ti1-xNbx Alloy: Comparison Between SQS and CPA
Zhang Haijun1,2; Qiu Shi3; Sun Zhimei3; Hu Qingmiao1; Yang Rui1
Corresponding AuthorHu Qingmiao(qmhu@imr.ac.cn)
2020-09-01
Source PublicationACTA METALLURGICA SINICA
ISSN0412-1961
Volume56Issue:9Pages:1304-1312
AbstractElastic modulus is one of the key properties for the application of biomedical beta titanium alloy as human bone replacement because the elastic modulus of the alloy has to match that of the bone so as to avoid the stress shielding effect. Alloying of Nb is commonly used in biomedical beta titanium alloys. In the present work, the lattice parameter, free energy and elastic modulus of beta-Ti1-xNbx alloy were investigated by using first-principles method based on density functional theory. The random distribution of Nb atoms in the alloy were described by using both special quasirandom structure (SQS) and the coherent potential approximation (CPA) techniques, in combination with first principles plane-wave pseudopotential (VASP) and exact muffin-tin orbital (EMTO) methods, respectively. The results showed that the lattice constants from both VASP-SQS and EMTO-CPA calculations increase linearly with Nb content x, while the influence of the local lattice distortion is negligible. The calculations of the free energies demonstrated that EMTO-CPA predicts reasonably the phase decomposition of beta-Ti(1-x)Nb(x )at relatively low temperature whereas VASP-SQS does not, which might be ascribed to the fact that the free energy depends strongly on the detailed SQS structures. The elastic constants C-11 and C-22 calculated by using EMTO-CPA and VASP-SQS without atomic relaxation increase with Nb content whereas C-44 decreases. EMTO-CPA overestimates the elastic stability of beta-Ti1-xNbx.At- low Nb content, the local lattice distortion is abnormally large due to the lattice instability of the beta-Ti(1-x)Nb(x, )making the free energy and elastic constant against x from VASP-SQS calculations with atomic relaxation deviate significantly from the general trend.
Keywordtitanium alloy random solid solution special quasirandom structure coherent potential approximation elastic constant first-principles calculation
Funding OrganizationNational Key Research and Development Program of China ; National Natural Science Foundation of China ; National Basic Research Program of China
DOI10.11900/0412.1961.2020.00015
Indexed BySCI
Language英语
Funding ProjectNational Key Research and Development Program of China[2016YFB0701301] ; National Natural Science Foundation of China[91860107] ; National Basic Research Program of China[2014CB644001]
WOS Research AreaMetallurgy & Metallurgical Engineering
WOS SubjectMetallurgy & Metallurgical Engineering
WOS IDWOS:000576758600013
PublisherSCIENCE PRESS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/140898
Collection中国科学院金属研究所
Corresponding AuthorHu Qingmiao
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
3.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
Recommended Citation
GB/T 7714
Zhang Haijun,Qiu Shi,Sun Zhimei,et al. First-Principles Study on Free Energy and Elastic Properties of Disordered beta-Ti1-xNbx Alloy: Comparison Between SQS and CPA[J]. ACTA METALLURGICA SINICA,2020,56(9):1304-1312.
APA Zhang Haijun,Qiu Shi,Sun Zhimei,Hu Qingmiao,&Yang Rui.(2020).First-Principles Study on Free Energy and Elastic Properties of Disordered beta-Ti1-xNbx Alloy: Comparison Between SQS and CPA.ACTA METALLURGICA SINICA,56(9),1304-1312.
MLA Zhang Haijun,et al."First-Principles Study on Free Energy and Elastic Properties of Disordered beta-Ti1-xNbx Alloy: Comparison Between SQS and CPA".ACTA METALLURGICA SINICA 56.9(2020):1304-1312.
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