A potential for Th from inversion of cohesive energy: Elastic constants

• DOI: 10.1016/j.physb.2011.12.089
• Publication Date: 2011-12-19T13:07:08Z
• Authors: S. Jaroszewicz; H.O. Mosca; J.E. Garcés
• Keywords: Lattice constant; Shear modulus; Lattice (music)

Abstract An interatomic pair potential for Th was derived by using the Chen–Mobius lattice inversion of cohesive energy for fcc Th as a starting point to develop a free-parameter potential suitable to be used in molecular dynamic calculations for predicting microstructure evolution and thermal properties in multicomponent nuclear fuel. The cohesive energy versus lattice parameter of Th was computed from first principles electronic structure calculations. The elastic constants for fcc Th were calculated by applying different types of strain to the starting crystal. Based on this information, the shear modulus, the Youngs modulus and the Poissons ratio were obtained. The computed elastic constants of fcc Th are found to be in a good agreement with experiments and previous theoretical results.