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Atomistic simulation on the structure and thermodynamic properties of the UCu5Al7 derivatives

In order to study the effect of transition element M substitution on the structural properties of UCu3M2Al7 and UCu4MAl7 (M = Cr, Mn and Fe) compounds, the structural properties are investigated using the pair potentials based on the lattice inversion technique. The calculated lattice constants are found to be in good agreement with the experimental values. The properties related to lattice vibration, such as the phonon density of states, specific heat and vibrational entropy, are also evaluated. This is an attempt to predict the structural and thermodynamic properties for actinide materials with a complex structure.