Structure and thermodynamic properties of UCu5TAl6 (T = Cr, Mn and Fe)

An atomistic simulation of the structural properties of the UCu5TAl6 compounds, where T is Cr, Mn, Fe, has been carried out using interatomic pair potentials based on the lattice inversion method. The calculated lattice parameters are in good agreement with the experimental data. Furthermore, some simple mechanical properties such as the elastic constants and bulk modulus are investigated for these materials. It is noted that, the total and partial phonon densities of states are first evaluated for the UCu5TAl6 compounds with ThMn12-type structure. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes. (C) 2007 Elsevier B.V. All rights reserved.