Order–disorder effects on the elastic properties of CuMPt6 (M=Cr and Co) compounds

The elastic properties of CuMPt6 (M=Cr and Co) in disordered face-centered cubic (fcc) structure and ordered Cu3Au-type structure are studied with lattice inversion embedded-atom method. The calculated lattice constant and Debye temperature agree quite well with the comparable experimental data. The obtained formation enthalpy demonstrates that the Cu3Au-type structure is energetically more favorable. Numerical estimates of the elastic constants, bulk/shear modulus, Youngʹs modulus, Poissonʹs ratio, elastic anisotropy, and Debye temperature for both compounds are performed, and the results suggest that the disordered fcc structure is much softer than the ordered Cu3Au-type structure.