Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations

doi:10.1016/j.actamat.2021.117582

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	Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations
	Chen, Shu-Ming 1,2; Ma, Ze-Jun 3; Qiu, Shi 4; Zhang, Lian-Ji 5; Zhang, Shang-Zhou 6; Yang, Rui 1; Hu, Qing-Miao 1
通讯作者	Hu, Qing-Miao(qmhu@imr.ac.cn)
	2022-02-15
发表期刊	ACTA MATERIALIA
ISSN	1359-6454
卷号	225 页码:16
摘要	Phase decomposition influences significantly the mechanical properties of high entropy alloys (HEAs). Prediction of the phase decomposition of HEA is greatly hindered by the hyper-dimensional composition space of the alloys. In the present work, we propose to represent the HEAs as various pseudo-binary alloys of which the temperature dependent free energies as functions of compositions may be readily calculated by using first-principles methods in combination with thermodynamic models. With the calculated free energies, the phase diagrams of the pseudo-binary alloys may be constructed and the phase decomposition can be predicted. This procedure is applied to Hf-Nb-Ta-Ti-Zr alloy with body-centered cubic (BCC) structure. We predict that the equiatomic HfNbTaTiZr HEA suffers from phase decomposition below critical temperature of 1298 K. The HEA decomposes most favorably to BCC NbTa-rich and HfZrrich phases. The BCC HfZr-rich phase transfers to a hexagonal close-packed structure (HCP) phase at low temperature. The predicted compositions of the decomposed phases are in good agreement with experiment and Thermal-Calc modeling. Furthermore, the effect of the phase decomposition on the strength of the HEA is evaluated by considering the solid-solution and precipitation strengthening mechanisms. The precipitation strengthening effect is stronger than the solid-solution strengthening at the low annealing temperature but becomes weaker at high annealing temperature. (c) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
关键词	Phase decomposition High entropy alloy First-principles calculations Thermodynamic modeling Strengthening
资助者	Natural Science Foun-dation of China ; National Science and Technology Major Project
DOI	10.1016/j.actamat.2021.117582
收录类别	SCI
语种	英语
资助项目	Natural Science Foun-dation of China[91860107] ; Natural Science Foun-dation of China[52071315] ; National Science and Technology Major Project[J2019-VI-0012-0126]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000793150200006
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：40[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/173987
专题	中国科学院金属研究所
通讯作者	Hu, Qing-Miao
作者单位	1.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.South China Univ Technol, Sch Comp Sci & Engn, Guangzhou 510006, Peoples R China 4.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China 5.Zhengzhou Univ, Div Mat Sci & Engn, Zhengzhou 450000, Peoples R China 6.Yantai Univ, Inst Adv Studies Precis Mat, Yantai 264005, Peoples R China
推荐引用方式 GB/T 7714	Chen, Shu-Ming,Ma, Ze-Jun,Qiu, Shi,et al. Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations[J]. ACTA MATERIALIA,2022,225:16.
APA	Chen, Shu-Ming.,Ma, Ze-Jun.,Qiu, Shi.,Zhang, Lian-Ji.,Zhang, Shang-Zhou.,...&Hu, Qing-Miao.(2022).Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations.ACTA MATERIALIA,225,16.
MLA	Chen, Shu-Ming,et al."Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations".ACTA MATERIALIA 225(2022):16.