Investigations of Structural, Elastic, Electronic and Thermodynamic Properties of X2TiAl Alloys: A Computational Study

Abstract

First-principle calculations have been adopted in order to reveal and deeply understand the structural, electronic, elastic, thermodynamic, and vibrational properties of full-Heusler X2TiAl (X = Au, Ru, and Zr) alloys in the L2(1) phase. The fundamental physical properties such as bulk modulus, its pressure derivative, anisotropy factor, shear modulus, Poisson's ratio, Cauchy pressure, elastic constants, heat capacity, thermal expansion coefficient, and Young's modulus are obtained and compared with the literature. Debye temperature and Gruneisen parameter are also evaluated over the temperature range of 0-1500 K. Electronic band structures and their partial density of states and phonon dispersion curves are presented for all alloys and used to interpret the electronic and mechanical properties and stabilities of alloys in the L2(1) phase.