title: Interatomic potential for uranium in a wide range of pressures and temperatures.
abstract: Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of α-U and γ-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the α-γ transition at 3 GPa agree well with the experimental phase diagram of uranium.
authors: Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412, Russia. d.e.smirnov@gmail.com
authors: D E
authors: DE
authors: Smirnova
authors: S V
authors: SV
authors: Starikov
authors: V V
authors: VV
authors: Stegailov