Phase stability, magnetic and elastic properties of Co2NiGa alloy: A first-principles calculation

Abstract The phase stability, magnetic and elastic properties of Co2NiGa high temperature shape memory alloy were systematically investigated by the first-principles calculations. A new configuration was proposed for the parent phase of the stoichiometric Co2NiGa alloy. The elastic constants of this new structure satisfy the criteria of mechanical stability. The formation energies of the stoichiometric Co2NiGa in the paramagnetic austenite (PA), ferromagnetic austenite (FA) and non-modulated (NM) martensite were calculated. The bulk modulus, Young’s modulus and shear modulus of Co2NiGa alloys are higher than those of the Ni2MnGa alloy, which can provide larger deformation resistance.