First-principles calculation of the phase stability and elastic properties of ZrPt compounds at ground state

AbstractThe phase stability, elastic properties, electronic structure and thermodynamics properties of ZrPt compounds are investigated by first-principles approach. The calculated formation enthalpies show that the CrB-type phase at ground state is more stable than that of CsCl-type, which is in good agreement with the experimental phenomena. The bulk modulus of CrB-type is close to the CsCl-type phase. However, the shear constant C44 and shear modulus for the former are two times larger than the latter. Furthermore, we found that the Debye temperature of CrB-type (288.5K) is higher than that of CsCl-type (186K) phase, indicates that the atomic cohesion of the former is stronger than the latter at ground state