Pressure-dependence of mechanical properties and thermodynamic behavior of hexagonal and orthorhombic Ti3Sn: A first-principles investigation

The influence of pressure on the mechanical, thermodynamic and electronic properties of orthorhombic and hexagonal Ti3Sn compounds was investigated by using first-principles calculations. The pressure-lattice pa-rameters relationships of both compounds can be obtained by applying hydrostatic pressure. According to the curves of elastic constants as a function of pressure, it is revealed that high pressure improves the resistance to elastic moduli of orthorhombic Ti3Sn compound as well as bulk modulus of hexagonal phase. Both compounds are considered as ductile materials in the range of 0-100 GPa. It is demonstrated that the high pressure can effectively enhance the Debye temperature and minimum thermal conductivity of orthorhombic Ti3Sn com-pound, whereas hexagonal phase has the maximum values at 10 GPa. Results of electronic structures indicate that the p-d hybridization between Sn and Ti atoms of orthorhombic Ti3Sn compound is stronger than that of hexagonal phase.

Automated summary

This study investigates the influence of pressure on the mechanical, thermodynamic, and electronic properties of orthorhombic and hexagonal Ti3Sn compounds using first-principles calculations. The results show that high pressure improves the elastic moduli of the orthorhombic phase and the bulk modulus of the hexagonal phase. Moreover, high pressure enhances the Debye temperature and minimum thermal conductivity of the orthorhombic phase but has a maximum effect at 10 GPa for the hexagonal phase. The electronic structures reveal stronger p-d hybridization between Sn and Ti atoms in the orthorhombic phase compared to the hexagonal phase.