Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys

Yaochun Yang; Hualei Zhang; Qiaoyan Sun; Qing Miao Hu; Xiangdong Ding; Yunzhi Wang; Levente Vitos

doi:10.1016/j.commatsci.2019.109320

Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys

Yaochun Yang
, Hualei Zhang
, Qiaoyan Sun
, Qing Miao Hu
, Xiangdong Ding
, Yunzhi Wang
, Levente Vitos

Xi'an Jiaotong University
CAS - Institute of Metal Research
Ohio State University
KTH Royal Institute of Technology
Uppsala University
Wigner Research Centre for Physics

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

Using ab initio alloy theory, we systemically investigate the effect of alloying elements on the elastic properties of body-centered cubic (bcc) Ti₁₋ _x ₋ _yMo_xM_y (0.05 ≤ x ≤ 0.2; 0 ≤ y ≤ 0.4; M = Mg, Mn, Ni, Zr, Nb, and W) alloys. The theoretical single-crystal and polycrystalline elastic moduli of Ti₁₋ _xMo_x (0.05 ≤ x ≤ 0.2) agree well with the available experimental values and previous theoretical data. The lattice parameters of Ti-Mo-M ternary alloys significantly increase (decrease) with increasing Mg and Zr (Mn and Ni) contents, while remain almost constant for Nb and W additions. It is found that Mg is a promising alloying element that could decrease the Young's modulus of bcc Ti-Mo alloys, but its content should be as small as possible since the stability of the β phase decreases with increasing Mg concentration. On the other hand, Mn, Ni, Nb, Zr, and W enhance the Young's modulus and the stability of the β phase.

Original language	English
Article number	109320
Journal	Computational Materials Science
Volume	172
DOIs	https://doi.org/10.1016/j.commatsci.2019.109320
State	Published - 1 Feb 2020

Keywords

Alloy design
EMTO-CPA
Elastic properties
First-principles calculations
Single-crystal Young's modulus
Ti alloys

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10.1016/j.commatsci.2019.109320

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@article{d251402faa1643fdafe4b09c8208182a,

title = "Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys",

abstract = "Using ab initio alloy theory, we systemically investigate the effect of alloying elements on the elastic properties of body-centered cubic (bcc) Ti1− x − yMoxMy (0.05 ≤ x ≤ 0.2; 0 ≤ y ≤ 0.4; M = Mg, Mn, Ni, Zr, Nb, and W) alloys. The theoretical single-crystal and polycrystalline elastic moduli of Ti1− xMox (0.05 ≤ x ≤ 0.2) agree well with the available experimental values and previous theoretical data. The lattice parameters of Ti-Mo-M ternary alloys significantly increase (decrease) with increasing Mg and Zr (Mn and Ni) contents, while remain almost constant for Nb and W additions. It is found that Mg is a promising alloying element that could decrease the Young's modulus of bcc Ti-Mo alloys, but its content should be as small as possible since the stability of the β phase decreases with increasing Mg concentration. On the other hand, Mn, Ni, Nb, Zr, and W enhance the Young's modulus and the stability of the β phase.",

keywords = "Alloy design, EMTO-CPA, Elastic properties, First-principles calculations, Single-crystal Young's modulus, Ti alloys",

author = "Yaochun Yang and Hualei Zhang and Qiaoyan Sun and Hu, \{Qing Miao\} and Xiangdong Ding and Yunzhi Wang and Levente Vitos",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2020",

month = feb,

day = "1",

doi = "10.1016/j.commatsci.2019.109320",

language = "英语",

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T1 - Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys

AU - Yang, Yaochun

AU - Zhang, Hualei

AU - Sun, Qiaoyan

AU - Hu, Qing Miao

AU - Ding, Xiangdong

AU - Wang, Yunzhi

AU - Vitos, Levente

PY - 2020/2/1

Y1 - 2020/2/1

N2 - Using ab initio alloy theory, we systemically investigate the effect of alloying elements on the elastic properties of body-centered cubic (bcc) Ti1− x − yMoxMy (0.05 ≤ x ≤ 0.2; 0 ≤ y ≤ 0.4; M = Mg, Mn, Ni, Zr, Nb, and W) alloys. The theoretical single-crystal and polycrystalline elastic moduli of Ti1− xMox (0.05 ≤ x ≤ 0.2) agree well with the available experimental values and previous theoretical data. The lattice parameters of Ti-Mo-M ternary alloys significantly increase (decrease) with increasing Mg and Zr (Mn and Ni) contents, while remain almost constant for Nb and W additions. It is found that Mg is a promising alloying element that could decrease the Young's modulus of bcc Ti-Mo alloys, but its content should be as small as possible since the stability of the β phase decreases with increasing Mg concentration. On the other hand, Mn, Ni, Nb, Zr, and W enhance the Young's modulus and the stability of the β phase.

AB - Using ab initio alloy theory, we systemically investigate the effect of alloying elements on the elastic properties of body-centered cubic (bcc) Ti1− x − yMoxMy (0.05 ≤ x ≤ 0.2; 0 ≤ y ≤ 0.4; M = Mg, Mn, Ni, Zr, Nb, and W) alloys. The theoretical single-crystal and polycrystalline elastic moduli of Ti1− xMox (0.05 ≤ x ≤ 0.2) agree well with the available experimental values and previous theoretical data. The lattice parameters of Ti-Mo-M ternary alloys significantly increase (decrease) with increasing Mg and Zr (Mn and Ni) contents, while remain almost constant for Nb and W additions. It is found that Mg is a promising alloying element that could decrease the Young's modulus of bcc Ti-Mo alloys, but its content should be as small as possible since the stability of the β phase decreases with increasing Mg concentration. On the other hand, Mn, Ni, Nb, Zr, and W enhance the Young's modulus and the stability of the β phase.

KW - Alloy design

KW - EMTO-CPA

KW - Elastic properties

KW - First-principles calculations

KW - Single-crystal Young's modulus

KW - Ti alloys

UR - https://www.scopus.com/pages/publications/85073111138

U2 - 10.1016/j.commatsci.2019.109320

DO - 10.1016/j.commatsci.2019.109320

M3 - 文章

AN - SCOPUS:85073111138

SN - 0927-0256

VL - 172

JO - Computational Materials Science

JF - Computational Materials Science

M1 - 109320

ER -

Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys

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