Classical molecular dynamics simulation of uranium monocarbide (UC)

Inter-atomic potential parameters of UC, for a partially ionic potential model, were found out by fitting method using experimental lattice parameter data in an improvised way. The inter-atomic potential used here is essentially a combined potential model that has earlier been used to simulate UO(2) system. The calculated lattice parameters, bulk modulus and coefficient of thermal expansion of UC, using the current potential parameters, are in good agreement with the experimental values. The model also shows that there is no Bredig transition in UC system as contrary to UO(2), where the same potential model was used. (C) 2007 Elsevier B.V. All rights reserved.