Elastic properties of high entropy alloys by MaxEnt approach

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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.
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018-02-01
卷号	142 页码:332-337
关键词	Mechanical-properties Design
ISSN号	0927-0256
英文摘要	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.; 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.
学科主题	Materials Science, Multidisciplinary
语种	英语
资助机构	National 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
公开日期	2018-06-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79558]
专题	金属研究所_中国科学院金属研究所
通讯作者	Zheng, SM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 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.