The electronic structure, mechanical property and thermal expansion of yttrium oxysulfide are calculated from first-principles using the theory of density functional. The calculated cohesive energy indicates its thermodynamic stable nature. From bond structure, the calculated bandgap is obtained as 2.7 eV; and strong covalent bonds exist between Y and O atoms intra 2D [ Y – O ] layer in material, while relatively weak covalent bonds also exist inter 2D [ Y – O ] layer and S atoms. From simulation, it is found that the bulk modulus is about 119.4 GPa for the elastic constants, and the bulk modulus shows weak anisotropy because the surface contours of them are close to a spherical shape. The calculated B/G clearly implies its ductile nature, and the Y 2 O 2 S phase can also be compressed easily. The temperature dependence of thermal expansions is mainly caused by the restoration of thermal energy due to lattice excitations at low temperature. When the temperature is very high, the thermal expansion coefficient increases linearly with temperature increasing. Meanwhile, the heat capacities are also calculated and discussed by thermal expansion and elasticity.
Theoretical design of a technetium-like alloy and its catalytic properties
