Revealing the local lattice strains and strengthening mechanisms of Ti alloys

doi:10.1016/j.commatsci.2018.05.028

IMR OpenIR

	Revealing the local lattice strains and strengthening mechanisms of Ti alloys
	Zou, Chengxiong 1; Li, Jinshan 1; Wang, William Yi 1; Zhang, Ying 1; Tang, Bin 1; Wang, Hao 2; Lin, Deye 3; Wang, Jun 2; Kou, Hongchao 1; Xu, Dongsheng 2
通讯作者	Li, Jinshan(ljsh@nwpu.edu.cn) ; Wang, William Yi(wywang@nwpu.edu.cn)
	2018-09-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	152 页码:169-177
摘要	In this work, effects of solute atoms (X) on lattice parameters, bulk modulus, enthalpy of formation, lattice distortion energy, electron work function (EWF) and bonding morphology/strength of HCP Ti95X are comprehensively studied by first-principles calculations. Here, X includes the alpha-stabilizer Al, and the beta-stabilizer Cr, Mo, V and Nb, which are commonly combined in the high-strength Ti7333 and Ti5553 alloys. Attributing to various atomic size and number of valence electrons of these solute atoms, the mechanical (lattice distortion) and the chemical (solute atom) contributions to the local lattice strains are clearly distinguished in terms of lattice distortion energy and bonding charge density. It is found that the equilibrium volume of Ti95X decreases linearly with the increased HCP volume of each solute atom. The less change of volume yields minimum lattice distortion energy. Moreover, a higher value of Delta rho caused by the electron redistributions of solute atoms than the matrix indicates an improved bonding strength via the coupling effects of lattice distortion and valence electrons. The bonding strength of Ti95X increases in the order of Ti-Al < Ti-Cr < Ti-V < Ti-Nb < Ti-Mo. According to the available measured yield strength of Ti-Al alloys, the proposed a power-law-scaled relationship in terms of EWF and grain size results in the predicted yield strength agree well with those experimental data. This work provides an atomic and electronic basis for the solid solution strengthening and grain refinement hardening mechanisms, paving a path accelerating the development of advanced high-strength Ti alloys.
关键词	High-strength Ti alloy Solid solution strengthening Grain refinement hardening Bonding charge density Lattice distortion Yield strength
资助者	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities in China
DOI	10.1016/j.commatsci.2018.05.028
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2016YFB0701304] ; National Key Research and Development Program of China[2016YFB0701303] ; National Natural Science Foundation of China[51690163] ; Fundamental Research Funds for the Central Universities in China[G2016KY0302]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000439718700023
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：25[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/321006/135943
专题	中国科学院金属研究所
通讯作者	Li, Jinshan; Wang, William Yi
作者单位	1.Northwestern Polytech Univ, Sch Mat Sci & Engn, Xian 710072, Shaanxi, Peoples R China 2.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 3.Inst Appl Phys & Computat Math, CAEP Software Ctr High Performance Numer Simulat, Beijing 100088, Peoples R China
推荐引用方式 GB/T 7714	Zou, Chengxiong,Li, Jinshan,Wang, William Yi,et al. Revealing the local lattice strains and strengthening mechanisms of Ti alloys[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,152:169-177.
APA	Zou, Chengxiong.,Li, Jinshan.,Wang, William Yi.,Zhang, Ying.,Tang, Bin.,...&Xu, Dongsheng.(2018).Revealing the local lattice strains and strengthening mechanisms of Ti alloys.COMPUTATIONAL MATERIALS SCIENCE,152,169-177.
MLA	Zou, Chengxiong,et al."Revealing the local lattice strains and strengthening mechanisms of Ti alloys".COMPUTATIONAL MATERIALS SCIENCE 152(2018):169-177.