ELASTIC AND VIBRATIONAL PROPERTIES OF ORDERED AND DISORDERED CuMnPt6

Abstract

In this paper, we have measured the elastic and vibrational properties of CuMnPt 6 with embedded-atom method in three states of chemical order: as a disordered FCC (face-centered cubic) solid solution and as the equilibrium L1 2 and ABC 6 ordered structures. Our results agree quite well with the comparable experimental values. The present calculations indicate that the ABC 6 and L1 2 phases are energetically more stable than FCC phase. Numerical estimates of a set of elastic parameters, including aggregate elastic modulus, Poisson's ratio, and elastic anisotropy are performed, and the results demonstrate that the FCC phase is much softer than other two phases. Further analysis from the point of view of vibrational properties such as phonon density of states and vibrational entropy difference are also presented in this study.