TY - JOUR
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
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
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 -