First-principles calculation of the phase stability and elastic properties of ZrPt compounds at ground state
2013; Elsevier BV; Volume: 427; Linguagem: Inglês
10.1016/j.physb.2013.05.039
ISSN1873-2135
AutoresYong Pan, Weiming Guan, K.H. Zhang,
Tópico(s)Semiconductor materials and interfaces
ResumoThe 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 (288.5 K) is higher than that of CsCl-type (186 K) phase, indicates that the atomic cohesion of the former is stronger than the latter at ground state.
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