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Revealing the local lattice strains and strengthening mechanisms of Ti alloys
Zou, Chengxiong1; Li, Jinshan1; Wang, William Yi1; Zhang, Ying1; Tang, Bin1; Wang, Hao2; Lin, Deye3; Wang, Jun2; Kou, Hongchao1; Xu, Dongsheng2
Corresponding AuthorLi, Jinshan(ljsh@nwpu.edu.cn) ; Wang, William Yi(wywang@nwpu.edu.cn)
2018-09-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume152Pages:169-177
AbstractIn 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.
KeywordHigh-strength Ti alloy Solid solution strengthening Grain refinement hardening Bonding charge density Lattice distortion Yield strength
Funding OrganizationNational Key Research and Development Program of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities in China
DOI10.1016/j.commatsci.2018.05.028
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000439718700023
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/135943
Collection中国科学院金属研究所
Corresponding AuthorLi, Jinshan; Wang, William Yi
Affiliation1.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
Recommended Citation
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.
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