Complex formation study of thermodynamical, structural properties and density of states of Al–Mg binary alloy

Abstract

Within the framework of complex formation model the thermodynamical, structural and surface properties of Al–Mg alloy have been studied presuming the formation of Al 3 Mg 2 complexes. The Gibb's free energy of mixing ( G M ), Heat of formation ( H M ) and entropy of mixing ( S M ) are compute for the system assuming it to be a pseudo-binary mixture. The alloy appears to be weakly interacting in nature and the thermodynamical properties are almost symmetrical about the equiatomic composition. We have also performed the first-principles calculation of the electronic band structure of Al–Mg alloy employing full-potential linearized augmented plane wave (FLAPW) as well tight-binding linear muffin-tin orbital (TBLMTO) methods. Total energy minimization enables us to estimate the equilibrium volume, bulk modulus and its pressure derivative. We have also described the total density of states (DOS) and the partial DOS (PDOS) around the Fermi energy to explain the variation of resistivity of the alloy with carrier concentration.