Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations

doi:10.1016/j.jallcom.2020.156314

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	Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations
	Yu, Hui 1,2,3; Cao, Shuo 2; Youssef, Sabry S.2; Ma, Ying-Jie 2; Lei, Jia-Feng 2; Qi, Yang 1; Hu, Qing-Miao 2; Yang, Rui 2
刊名	JOURNAL OF ALLOYS AND COMPOUNDS
	2021-01-05
卷号	850 页码:11
关键词	Generalized stacking fault energy Critical resolved shear stress Titanium alloy First-principles calculations
ISSN号	0925-8388
DOI	10.1016/j.jallcom.2020.156314
通讯作者	Cao, Shuo(scao14b@imr.ac.cn) ; Qi, Yang(qiyang@imp.neu.edu.cn) ; Hu, Qing-Miao(qmhu@imr.ac.cn)
英文摘要	The critical resolved shear stress (CRSS) and its related plastic deformation of titanium with hexagonal close packed structure are highly anisotropic, leading to low ductility of the material. Understanding the alloying effect on the CRSS is crucial for the improvement of the mechanical properties through rational composition design. Accurate prediction of the CRSS is not straightforward due to the atomic randomness of the alloy. The generalized stacking fault energies (GSFEs) for the basal and prismatic plane < a > slips of random alpha-Ti1-xAlx alloys (0 <= x <= 0.1875) are calculated by using first-principles methods including exact muffin-tin orbitals (EMTO) and plane-wave psuedopotential (VASP) methods in this work. The random distribution of Al in the alloy is treated by using both coherent potential approximation (CPA) for EMTO and special quasirandom structure (SQS) techniques for VASP. The CRSSs are then evaluated within the frame work of semi-discrete variational Peierls-Nabarro model. The VASP-SQS calculations with atomic relaxation generate reasonably good GSFE and CRSS compared with the EMTO-CPA and VASP-SQS calculations without atomic relaxation. For pure Ti, the unstable stacking fault energy (gamma(usf)) and CRSS (tau(a)) for the basal < a > slip are higher than those for the prismatic < a > slip. With increasing Al concentration x, gamma(b)(usf) for the basal < a > slip decreases whereas gamma(p)(usf) for the prismatic < a > increases. The CRSSs for the basal < a > slip (tau(b)(a)) and the prismatic < a > slip (tau(p)(a)) both increase with x while tau(p)(a) increases faster than tau(b)(a) such that tau(b)(a) approaches to tau(p)(a). The calculated CRSSs explain successfully our recently measured mechanical properties (yield strength, fracture toughness, ultimate strength, and elongation) of the alpha-Ti1-xAlx alloy against x. (C) 2020 Elsevier B.V. All rights reserved.
资助项目	National Key Research and Development Program of China[2016YFB0701301] ; Nature and Science Foundation of China[91860107] ; China Postdoctoral Science Foundation[2019M661149]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000573235300001
资助机构	National Key Research and Development Program of China ; Nature and Science Foundation of China ; China Postdoctoral Science Foundation
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/140711]
专题	金属研究所_中国科学院金属研究所
通讯作者	Cao, Shuo; Qi, Yang; Hu, Qing-Miao
作者单位	1.Northeastern Univ, Sch Mat Sci & Engn, Wenhua Rd 3-11, Shenyang 110819, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 3.Shenyang Univ Technol, Sch Informat Sci & Engn, Shenyang 111003, Peoples R China
推荐引用方式 GB/T 7714	Yu, Hui,Cao, Shuo,Youssef, Sabry S.,et al. Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2021,850:11.
APA	Yu, Hui.,Cao, Shuo.,Youssef, Sabry S..,Ma, Ying-Jie.,Lei, Jia-Feng.,...&Yang, Rui.(2021).Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations.JOURNAL OF ALLOYS AND COMPOUNDS,850,11.
MLA	Yu, Hui,et al."Generalized stacking fault energies and critical resolved shear stresses of random alpha-Ti-Al alloys from first-principles calculations".JOURNAL OF ALLOYS AND COMPOUNDS 850(2021):11.