Structural stability and electronic structure of YCu ductile intermetallic compound by first-principal calculation.

Abstract

We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized gradient approximation (GGA) and local density theory (LDA), which is based on exchange correlation energy optimization, are used to determinate the total energies and the electronic band structures. The latter provide us with the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability with respect to the B₁, B₃, and L₁₀structures of this compound. Our results are in good agreement with numerous experimental and theoretical data where available.

Keywords: Rare-Earth Alloy, phase stability, Density of state, elastic constants, ab initio calculations.