4 research outputs found
Ab Initio Construction of Interatomic Potentials for Uranium Dioxide Across all Interatomic Distances
We provide a methodology for generating interatomic potentials for use in
classical molecular dynamics simulations of atomistic phenomena occurring at
energy scales ranging from lattice vibrations to crystal defects to high energy
collisions. A rigorous method to objectively determine the shape of an
interatomic potential over all length scales is introduced by building upon a
charged-ion generalization of the well-known Ziegler-Biersack-Littmark
universal potential that provides the short- and long-range limiting behavior
of the potential. At intermediate ranges the potential is smoothly adjusted by
fitting to ab initio data. Our formalism provides a complete description of the
interatomic potentials that can be used at any energy scale, and thus,
eliminates the inherent ambiguity of splining different potentials generated to
study different kinds of atomic materials behavior. We exemplify the method by
developing rigid-ion potentials for uranium dioxide interactions under
conditions ranging from thermodynamic equilibrium to very high atomic energy
collisions relevant for fission events.Comment: Figure 4c correcte