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2011--Smirnova-D-E-Starikov-S-V-Stegailov-V-V--U

Citation: D.E. Smirnova, S.V. Starikov, and V.V. Stegailov (2011), "Interatomic potential for uranium in a wide range of pressures and temperatures", Journal of Physics: Condensed Matter, 24(1), 15702. DOI: 10.1088/0953-8984/24/1/015702.
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.
Citation: D.E. Smirnova, S.V. Starikov, and V.V. Stegailov (2012), "Interatomic potential for uranium in a wide range of pressures and temperatures", Journal of Physics: Condensed Matter, 24(14), 149501. DOI: 10.1088/0953-8984/24/14/149501.

LAMMPS pair_style eam/alloy (2012--Smirnova-D-E--U--LAMMPS--ipr1)
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Notes: This file was sent by Daria Smirnova (Joint Institute for High Temperatures, Russian Academy of Sciences) and posted on 18 Jan. 2013 with her permission.
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Date Created: October 5, 2010 | Last updated: April 26, 2019