Theoretical Investigation the Structure Stability, Elastic Properties, and Debye Temperature of DySe2 under Pressure: Ab Initio Calculation

The physical properties of tetragonal DySe 2 have been systematically reported by using the first-principles method. We systemically studied the mechanical properties of tetragonal DySe 2 under pressure including elastic constants, bulk modulus, shear modulus, Young’s modulus. These results show that tetragonal DySe 2 intermetallic compound is satisfy mechanical stability within the scope of 0 to 10 GPa. Meanwhile, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and Debye temperature as well as B / G values under high pressure are further investigated. The ductility, hardness, and Debye temperatures increase with pressure. And the tetragonal DySe 2 behaves as a brittle material at ambient pressure and has more ductile under pressure.