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

The structural, electronic and elastic properties of NbRu 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 Nb d and Ru d states is responsible for the phase stability of NbRu. In addition, it is found that the β to β′ martensitic transformation is closely related to the elastic properties.