Interatomic potential for uranium in a wide range of pressures and temperatures

DE Smirnova and SV Starikov and VV Stegailov, JOURNAL OF PHYSICS- CONDENSED MATTER, 24, 015702 (2012).

DOI: 10.1088/0953-8984/24/1/015702

Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of alpha-U, gamma-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 alpha-U and gamma-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 alpha-gamma transition at 3 GPa agree well with the experimental phase diagram of uranium.

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