Structural, Electronic and Dynamical Properties of Binary Alloy Zr-Al Using Density Functional Theory

Abstract

The structural, electronic, dynamical and thermodynamical properties of binary Zr-Al alloy (Zr3Al) with its end members are studied using the first principles calculations based on density functional theory. We have employed the Perdew-Zunger local density approximation as the exchange correlational functional in these calculations. There is a good agreement between present and available and experimental and other theoretical data. The calculated electronic band structure and density of states suggest that the Zr-Al alloy and its end members are metallic in nature consistent with earlier studies. Full phonon dispersion curves and phonon density of states are also calculated which show the dynamical stability of these compounds at zero pressure. The temperature dependence of the thermodynamical functions are also presented.