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

doi:10.1016/j.actamat.2021.117582

CORC > 金属研究所 > 中国科学院金属研究所

	Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations
	Chen, Shu-Ming 5,6; Ma, Ze-Jun 4; Qiu, Shi 3; Zhang, Lian-Ji 2; Zhang, Shang-Zhou 1; Yang, Rui 6; Hu, Qing-Miao 6
刊名	ACTA MATERIALIA
	2022-02-15
卷号	225 页码:16
关键词	Phase decomposition High entropy alloy First-principles calculations Thermodynamic modeling Strengthening
ISSN号	1359-6454
DOI	10.1016/j.actamat.2021.117582
通讯作者	Hu, Qing-Miao(qmhu@imr.ac.cn)
英文摘要	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.
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
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000793150200006
资助机构	Natural Science Foun-dation of China ; National Science and Technology Major Project
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/173986]
专题	金属研究所_中国科学院金属研究所
通讯作者	Hu, Qing-Miao
作者单位	1.Yantai Univ, Inst Adv Studies Precis Mat, Yantai 264005, Peoples R China 2.Zhengzhou Univ, Div Mat Sci & Engn, Zhengzhou 450000, Peoples R China 3.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China 4.South China Univ Technol, Sch Comp Sci & Engn, Guangzhou 510006, Peoples R China 5.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 6.Chinese Acad Sci, Inst Met Res, Shenyang 110016, 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.