当前位置: X-MOL 学术Solid State Commun. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Effects of alloying elements on the stability and mechanical properties of β-Ti0.5X0.5 (X = V, Cr, Mn, Fe; Nb, Mo, Tc, Ru; Ta, W, Re, Os) alloys according to first-principles calculations
Solid State Communications ( IF 2.1 ) Pub Date : 2021-06-01 , DOI: 10.1016/j.ssc.2021.114395
Yi Peng , Qianqian Zhu , Yanhua Guo , Juexian Cao

The stability and mechanical properties of β-Ti0.5X0.5 alloys have been systematically investigated by means of first-principles calculations based on density functional theory. The present work has demonstrated that the considered Ti0.5X0.5 alloys are stabilized as β phase and that the formation energy decreases with respect to the introduced transition metal elements X. The results show that the mechanical parameters, including the Young's modulus E, shear modulus G and bulk modulus B, increase with the increase of valence electron concentration of X in the same period. The Poisson's ratio ν and B/G ratio indicate that β-Ti0.5X0.5 alloys are essentially ductile materials. According to the stretching model, the tensile strength of the Ti0.5X0.5 alloys significantly increases simultaneously. An analysis of the charge density and electron localization function (ELF) shows that the observed enhancement in tensile strength is mainly derived from the improvement in bond strength between Ti and X induced by the different valence electron concentrations. The present research may provide beneficial guidance for improving the strength-toughness compatibility of Ti-based alloys.



中文翻译:

根据第一性原理,合金元素对 β-Ti 0.5 X 0.5 (X = V, Cr, Mn, Fe; Nb, Mo, Tc, Ru; Ta, W, Re, Os) 合金稳定性和机械性能的影响计算

通过基于密度泛函理论的第一性原理计算,系统地研究了β-Ti 0.5 X 0.5合金的稳定性和力学性能。目前的工作表明,所考虑的 Ti 0.5 X 0.5合金稳定为 β 相,并且形成能相对于引入的过渡金属元素 X 降低。结果表明,机械参数,包括杨氏模量E,剪切模量G和体积模量B,在同一时期随着 X 的价电子浓度的增加而增加。泊松比 ν 和B/G比表明 β-Ti0.5 X 0.5合金基本上是可延展的材料。根据拉伸模型,Ti 0.5 X 0.5合金的抗拉强度同时显着增加。电荷密度和电子定域函数 (ELF) 的分析表明,观察到的拉伸强度增强主要来自不同价电子浓度引起的 Ti 和 X 之间键强度的提高。本研究可为提高钛基合金的强韧相容性提供有益指导。

更新日期:2021-06-02
down
wechat
bug