Abstract
The influence of pressure on structure, elastic properties, thermodynamics and electronic properties of Al-Y alloy were investigated using first-principles. The equilibrium lattice constant, elastic constants, and elastic modulus as calculated here agree with results of previous studies. Calculated results of bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio v and Debye temperature θD all increase as pressure increases, but the opposite is true for heat capacity cp. In addition, the Debye temperature for the phases declines gradually as follows: Al2Y>Al3Y>AlY. Additionally, the G/B ratio indicates that AlY and Al3Y are ductile materials, while Al2Y is a brittle material, and that the ductility of AlY and Al3Y can be improved with increased pressure, while the brittleness of Al2Y does not improve with increased pressure. Finally, the paper presents and discusses calculations of density of states and charge populations as they are affected by pressure.
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