Influence of vacancy on the mechanical behavior, thermodynamic properties and electronic structure of orthorhombic Ti3Sn from first-principles calculations

The influence of vacancy on the mechanical, thermodynamic and electronic properties of orthorhombic Ti3Sn compound has been investigated by means of DFT calculations. The formation enthalpy results show that perfect Ti3Sn and Ti3Sn with vacancies exhibit the thermodynamically stability. Based on the results of vacancy formation energy, the removing of Ti atom from Ti2 site of perfect Ti3Sn crystal is much more favorable since it has the lowest vacancy formation energy. The mechanical properties indicate that Ti vacancies can improve Young?s modulus and Vickers hardness. In addition, the removal of Ti atom can increase Debye temperature of Ti3Sn while Debye temperature is decreased by removing Sn atom. The electronic structures reveal that the removal of Sn atom can improve the strength of Ti?Ti d-d bond while the p-d interaction between Sn and Ti atom becomes stronger after removing Ti atoms.

Automated summary

This study investigates the effects of vacancies on the mechanical, thermodynamic, and electronic properties of orthorhombic Ti3Sn compound through DFT calculations. Vacancies in Ti3Sn compound can enhance its thermodynamic stability and mechanical properties, with the position of the vacancies playing a significant role. Furthermore, vacancies also impact the electronic structure of Ti3Sn, affecting the strength of bonds and interactions between Ti and Sn atoms.