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Elastic properties of high entropy alloys by MaxEnt approach
Zheng, SM; Feng, WQ; Wang, SQ; Zheng, SM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
2018-02-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume142Pages:332-337
AbstractBy first-principles calculation, elastic properties of seven single phase high-entropy alloys (HEAs) with excellent properties are presented in our work. A new method Maximum Entropy (MaxEnt) was adopted. The method is an algorithm that can be used to study the lattice distortion effect of HEAs. CP2K first-principles simulation package was employed for calculation. The comparison of calculated elastic properties of TaNbHfZrTi with experimental data is made and the agreement is found to be quite good. Elastic properties of AlMoNbTiV are close to the calculated data from Coherent Potential Approximation (CPA), and the reasons were discussed. The influence of lattice distortions on elastic properties were also studied. Furthermore, elastic properties of a series of refractory HEAs were predicted. These results demonstrate that MaxEnt model can properly describe HEAs. (C) 2017 Elsevier B.V. All rights reserved.; By first-principles calculation, elastic properties of seven single phase high-entropy alloys (HEAs) with excellent properties are presented in our work. A new method Maximum Entropy (MaxEnt) was adopted. The method is an algorithm that can be used to study the lattice distortion effect of HEAs. CP2K first-principles simulation package was employed for calculation. The comparison of calculated elastic properties of TaNbHfZrTi with experimental data is made and the agreement is found to be quite good. Elastic properties of AlMoNbTiV are close to the calculated data from Coherent Potential Approximation (CPA), and the reasons were discussed. The influence of lattice distortions on elastic properties were also studied. Furthermore, elastic properties of a series of refractory HEAs were predicted. These results demonstrate that MaxEnt model can properly describe HEAs. (C) 2017 Elsevier B.V. All rights reserved.
description.department[zheng, shu-min] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china ; univ sci & technol china, sch mat sci & engn, hefei 230026, peoples r china
KeywordMechanical-properties Design
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China [51471164]; National Key R&D Program of China [2016YFB0701302]; Informalization Construction Project of Chinese Academy of Sciences [INFO-115-B01]; NSFC-Guangdong Joint Fund
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79558
Collection中国科学院金属研究所
Corresponding AuthorZheng, SM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
GB/T 7714
Zheng, SM,Feng, WQ,Wang, SQ,et al. Elastic properties of high entropy alloys by MaxEnt approach[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,142:332-337.
APA Zheng, SM,Feng, WQ,Wang, SQ,&Zheng, SM .(2018).Elastic properties of high entropy alloys by MaxEnt approach.COMPUTATIONAL MATERIALS SCIENCE,142,332-337.
MLA Zheng, SM,et al."Elastic properties of high entropy alloys by MaxEnt approach".COMPUTATIONAL MATERIALS SCIENCE 142(2018):332-337.
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