Influence of Vacancy on Structural Stability, Mechanical Properties and Electronic Structures of a Ti[sub.5]Sn[sub.3] Compound from First-Principles Calculations

• Published in: Crystals (Basel) Vol. 12; no. 8
• Main Authors: Pang, Xingzhi, Wei, Fenggui, Liu, Dong, Yang, Wenchao, Zhao, Yanjun, Wu, Jingwu, Pang, Mingjun, Yang, Jianbing
• Format: Journal Article
• Language: English
• Published: MDPI AG 01.07.2022
• Subjects: Atomic properties; Electron configuration; Mechanical properties; Observations; Structure; Tin compounds; Titanium compounds; China
• ISSN: 2073-4352; 2073-4352
• DOI: 10.3390/cryst12081061

Titanium alloy is widely used in biomedical materials. Ti-Sn alloy is a new type β titanium alloy with no toxicity. In this paper, the mechanical and electronic properties of Ti[sub.5] Sn[sub.3] with vacancy defects have been studied by using first-principles method. The vacancy formation energy, vacancy formation enthalpy, elastic constant, elastic modulus, hardness and electronic structure of perfect Ti[sub.5] Sn[sub.3] and Ti[sub.5] Sn[sub.3] with different vacancies were also calculated and discussed. The results show that Ti[sub.5] Sn[sub.3] is more likely to form vacancies at V[sub.Ti2] . In addition, the bulk deformation resistance of Ti[sub.5] Sn[sub.3] is weakened by the vacancy, and the shear resistance, stiffness and hardness of Ti[sub.5] Sn[sub.3] are increased by the Ti vacancy, but the brittleness of Ti[sub.5] Sn[sub.3] is increased. On the contrary, the presence of Sn vacancy decreases the shear resistance, stiffness and hardness of Ti[sub.5] Sn[sub.3] , and increases the toughness of Ti[sub.5] Sn[sub.3] . By analyzing the change of electronic structure, it is found that removing the Ti atom at the V[sub.Ti2] position can improve the interaction between atoms, while Sn vacancy can weaken the interaction.