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

Author： Smirnova D E   Starikov S V   Stegailov V V  

Publisher： IOP Publishing

ISSN： 0953-8984

Source： Journal of Physics: Condensed Matter, Vol.24, Iss.1, 2012-01, pp. : 15702-15709

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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.

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