Abstract
The temperature behaviour of the structural, elastical and thermal properties of fcc thorium have been calculated from a free-parameter Helmholtz free energy developed by computing the cohesive energy from first principles calculations coupled to the Chen–Möbius lattice inversion method and the Debye–Grüneisen quasiharmonic model. The elastic constants, shear modulus, Young modulus, Poisson’s ratio and thermodynamic properties of fcc Th as the entropy, the harmonic specific heat, the (P, V, T) equation of state and the thermal lattice expansion are found to be in a very good agreement with experiments and ab initio phonon calculations. The results of this work show the potentiality of the Chen–Möbius method coupled to ab initio calculation of the cohesive energy to develop a free-parameter pair potential capable of giving an overall description of fcc Th properties at T=0K with an error similar to ab initio calculations.
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