First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy

doi:10.1016/j.commatsci.2018.09.028

IMR OpenIR

	First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy
	Zhu, Jia-Lin 1,2; Cao, Shuo 1,3; Wang, Yunzhi 4,5; Yang, Rui 1; Hu, Qing-Miao 1
通讯作者	Hu, Qing-Miao(qmhu@imr.ac.cn)
	2018-12-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	155 页码:524-533
摘要	Variant selection during solid-solid phase transformation in titanium alloys affects greatly the microstructure and mechanical properties of the alloys. Theoretical investigations of the variant selection were generally performed by using phase field simulation that considers solely the elastic coherency strain energy. In the present work, we develop a model to determine the variant selection directly from first-principles calculations. The source of the variant selection is considered to be the varying free energy gains (including both bulk and interface contributions) induced by the transformation from the parent phase to different variants of the product phase. This model is applied to investigate the effects of shear stress and alloy composition on omega variant selection during athermal beta -> omega transformation in binary Ti-xMo (x <= 25 at. %) alloys. The random distribution of the atoms in the alloy is described by using virtual crystal approximation (VCA). We show that the tendency of variant selection becomes stronger with increasing shear stress. With increasing Mo concentration, the favorable omega variant transfers from one to another, except for the w phase with very small particle size (e.g., radius R <= 1 nm) where one variant is always selected. The critical Mo concentration for the transfer of the favorable omega variant approaches to 5 at.% with increasing size of the omega phase particles and remains almost unchanged against the shear stress. At the critical Mo concentration, the considered variants have equal free energy gains and there is no variant selection. This finding opens the possibility of controlling the variant selection and the associated microstructure by changing the composition of the alloys.
关键词	Titanium alloys Phase transformation Variant selection First-principles calculation
资助者	National Key Research and Development Program of China ; National Key Basic Research Program ; National Natural Science Foundation of China
DOI	10.1016/j.commatsci.2018.09.028
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2016YFB0701301] ; National Key Basic Research Program[2014CB644001] ; National Natural Science Foundation of China[51271181] ; National Natural Science Foundation of China[51171187]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000447748900059
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：9[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/321006/130109
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, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Anhui, Peoples R China 3.Univ Chinese Acad Sci, Yuquan Rd 19, Beijing 100049, Peoples R China 4.Ohio State Univ, Dept Mat Sci & Engn, 2041 Coll Rd, Columbus, OH 43210 USA 5.Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Ctr Microstruct Sci, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Jia-Lin,Cao, Shuo,Wang, Yunzhi,et al. First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,155:524-533.
APA	Zhu, Jia-Lin,Cao, Shuo,Wang, Yunzhi,Yang, Rui,&Hu, Qing-Miao.(2018).First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy.COMPUTATIONAL MATERIALS SCIENCE,155,524-533.
MLA	Zhu, Jia-Lin,et al."First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy".COMPUTATIONAL MATERIALS SCIENCE 155(2018):524-533.