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Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study
Wang, WY; Zhang, Y; Li, JS; Zou, CX; Tang, B; Wang, H; Lin, DY; Wang, J; Kou, HC; Xu, DS; Li, JS (reprint author), Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China.
2018-05-01
Source PublicationJOURNAL OF MATERIALS SCIENCE
ISSN0022-2461
Volume53Issue:10Pages:7493-7505
AbstractIn the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies (), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of < < , which is proportional to their corresponding numbers of fault layers. The variation tendencies of of the binary Ti-X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP-FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti-Al and Ti-Nb are weaker than those of Ti-Cr and Ti-Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys.; In the present work, the effect of solute atoms on the lattice parameters, atomic volume, stacking fault energies (), bulk modulus, and bonding structures of HCP Ti is studied comprehensively by first-principles calculations. Here, the alloying effects on the growth fault (I1), deformation fault (I2) and extrinsic fault (EF) are considered, with the solute atoms (X = Al, Cr, Mo, Nb, and V) commonly utilized in the high-strength Ti-7333 and Ti-5553 alloys selected. It is found that the stacking fault energies of pure Ti increase in the order of < < , which is proportional to their corresponding numbers of fault layers. The variation tendencies of of the binary Ti-X alloys are in the order of Al > V > Cr > Mo > Nb for I1 and I2 and V > Al > Cr > Nb > Mo for EF, respectively. The bonding charge density is utilized to characterize the electronic redistributions caused by the fault layers and the lattice distortions. It is presented that the rod-type bonds of the non-fault layers change into the tetrahedral-shaped bonds of fault layers, displaying the local HCP-FCC-type phase transformation. With the addition of various solute atoms with different atomic size and valance electrons, the bond strengths of Ti-Al and Ti-Nb are weaker than those of Ti-Cr and Ti-Mo as there are fewer densities of bonding electrons. This work gains some insights into the atomic and electronic basis for the solid-solution strengthened bulk and stacking faults of HCP Ti, providing fundamental information to the development of advanced high-strength Ti alloys.
description.department[wang, william yi ; zhang, ying ; li, jinshan ; zou, chengxiong ; tang, bin ; wang, jun ; kou, hongchao] northwestern polytech univ, state key lab solidificat proc, xian 710072, shaanxi, peoples r china ; [wang, hao ; xu, dongsheng] chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, liaoning, peoples r china ; [lin, deye] inst appl phys & computat math, caep software ctr high performance numer simulat, beijing 100088, peoples r china
KeywordBeta-titanium Alloy Total-energy Calculations Close-packed Metals Wave Basis-set Deformation Mechanism Electronic-structures Phase-stability Lattice Misfit Alpha Mg
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationNational Key Research and Development Program of China [2016YFB0701304, 2016YFB0701303]; National Natural Science Foundation of China [51690163]; Fundamental Research Funds for the Central Universities in China [G2016KY0302]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79349
Collection中国科学院金属研究所
Corresponding AuthorWang, WY; Li, JS (reprint author), Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China.
Recommended Citation
GB/T 7714
Wang, WY,Zhang, Y,Li, JS,et al. Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study[J]. JOURNAL OF MATERIALS SCIENCE,2018,53(10):7493-7505.
APA Wang, WY.,Zhang, Y.,Li, JS.,Zou, CX.,Tang, B.,...&Li, JS .(2018).Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study.JOURNAL OF MATERIALS SCIENCE,53(10),7493-7505.
MLA Wang, WY,et al."Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study".JOURNAL OF MATERIALS SCIENCE 53.10(2018):7493-7505.
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