Structural, electronic and elastic properties of TaRu high temperature shape memory alloys

Abstract The structural, electronic and elastic properties of TaRu alloy have been studied by the plane-wave pseudopotential method within the generalized gradient approximation. The crystal structure of the β′ phase is obtained for the first time. Our calculations show that the hybridization between Ta d and Ru d states is responsible for the phase stability of TaRu. The total density of states at the Fermi level of the β′ phase is lower that that of the β phase. In addition, it is found that the β to β′ martensitic transformation is closely related to the elastic properties.