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

► The structural, electronic and elastic properties of TaRu alloy have been studied by the first-principles method for the first time. ► The crystal structure of the β′ phase is obtained. ► The hybridization between Ta d and Ru d states is responsible for the phase stability of TaRu. ► The β to β′ martensitic transformation is closely related to the elastic properties.