Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
U, U-Mo, U-Mo-Xe, U-N, Si-U, U-Zr, UO2, mox
Uranium (U)Fernández, J. R., and Pascuet, M. I. (2014). On the accurate description of uranium metallic phases: a MEAM interatomic potential approach. Modelling Simul. Mater. Sci. Eng., 22(5), 055019. DOI: 10.1088/0965-0393/22/5/055019
Notes: These files were sent by M.I. Pascuet (CONICET) on 25 Apr. 2016 and posted with her permission.
Format: MEAM parameters
D. E. Smirnova, S. V. Starikov and V. V. Stegailov, "Interatomic potential for uranium in a wide range of pressures and temperatures," J. Phys.: Condens. Matter 24(1), 015702 (2012); D. E. Smirnova, S. V. Starikov, and V. V. Stegailov, "New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures," Phys. Metals Metallography 113(2), 107-116 (2012). DOI: 10.1088/0953-8984/24/1/015702
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.
Format: EAM/alloy (setfl)
New! Computed Properties: 2012--Smirnova-D-E--U
Uranium-Molybdenum (U-Mo) SystemStarikov, S. V., Kolotova, L. N., Yu Kuksin, A., Smirnova, D. E., & Tseplyaev, V. I. (2017). Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties. Journal of Nuclear Materials. DOI: 10.1016/j.jnucmat.2017.11.047
Notes: These files were sent by S.V. Starikov (Joint Institute for High Temperatures, Russian Academy of Sciences) on 3 Dec. 2017 and posted with his permission.
Format: ADP extended setfl
Uranium-Molybdenum-Xenon (U-Mo-Xe) SystemD.E. Smirnova, A.Yu. Kuksin, S.V. Starikov, V.V. Stegailov, Z. Insepov, J. Rest, and A.M. Yacout, "A ternary EAM interatomic potential for U-Mo alloys with xenon." Modelling Simul. Mater. Sci. Eng., 21,035011 (2013). DOI: 10.1088/0965-0393/21/3/035011
Notes: This file was sent by Daria Smirnova (Joint Institute for High Temperatures, Russian Academy of Sciences) and posted on 14 March 2013 with her permission.
Format: EAM/alloy (setfl)
New! Computed Properties: 2013--Smirnova-D-E--U-Mo-Xe
Uranium-Nitrogen (U-N) SystemTseplyaev, V.I., and S.V. Starikov. "The Atomistic Simulation of Pressure-Induced Phase Transition in Uranium Mononitride." Journal of Nuclear Materials. Elsevier BV, November 2016. DOI: 10.1016/j.jnucmat.2016.07.048
Notes: These files were sent by S.V. Starikov (Joint Institute for High Temperatures, Russian Academy of Sciences) on 3 Nov. 2016 and posted with his permission.
Format: ADP extended setfl
Silicon-Uranium System (Si-U)Beeler, B., Baskes, M., Andersson, D., Cooper, M. W. D., & Zhang, Y. (2017). A modified Embedded-Atom Method interatomic potential for uranium-silicide. Journal of Nuclear Materials, 495, 267–276. DOI: 10.1016/j.jnucmat.2017.08.025
Notes: These files were sent by B. Beeler (Idaho National Laboratory) on 21 Mar. 2018 and posted with his permission. Dr. Beeler noted that the provided MEAM parameter files also require the use of a MEAM modification file to be compiled with LAMMPS.
Format: MEAM parameters and MEAM modification file to be compiled with LAMMPS
Uranium-Zirconium (U-Zr) SystemA.P. Moore, B. Beeler, C. Deo, M.I. Baskes, and M.A. Okuniewski, "Atomistic modeling of high temperature uranium-zirconium alloy structure and thermodynamics," Journal of Nuclear Materials 467 802-819 (2015)
Abstract: A semi-empirical Modified Embedded Atom Method (MEAM) potential is developed for application to the high temperature body-centered-cubic uranium-zirconium alloy (γ-U-Zr) phase and employed with molecular dynamics (MD) simulations to investigate the high temperature thermo-physical properties of U-Zr alloys. Uranium-rich U-Zr alloys (e.g. U-10Zr) have been tested and qualified for use as metallic nuclear fuel in U.S. fast reactors such as the Integral Fast Reactor and the Experimental Breeder Reactors, and are a common sub-system of ternary metallic alloys like U-Pu-Zr and U-Zr-Nb. The potential was constructed to ensure that basic properties (e.g., elastic constants, bulk modulus, and formation energies) were in agreement with first principles calculations and experimental results. After which, slight adjustments were made to the potential to fit the known thermal properties and thermodynamics of the system. The potentials successfully reproduce the experimental melting point, enthalpy of fusion, volume change upon melting, thermal expansion, and the heat capacity of pure U and Zr. Simulations of the U-Zr system are found to be in good agreement with experimental thermal expansion values, Vegard's law for the lattice constants, and the experimental enthalpy of mixing. This is the first simulation to reproduce the experimental thermodynamics of the high temperature γ-U-Zr metallic alloy system. The MEAM potential is then used to explore thermodynamics properties of the high temperature U-Zr system including the constant volume heat capacity, isothermal compressibility, adiabatic index, and the Grüneisen parameters.
Notes: These files were sent by Alexander Moore (Georgia Institute of Technology) on 13 Aug. 2015 and posted with his permission. He noted that "This is a MEAM potential for U, Zr, and U-Zr alloys. The files attached are the potential files for DYNAMO. It should be noted that use of this potential in LAMMPS requires LAMMPS to have a modified cut-off function before it is compiled." Update 27 April 2018: Publication information was added.
Format: MEAM parameters
Uranium Dioxide (UO2)Alexander E. Thompson, Bryce Meredig, Marius Stan, C. Wolverton, "Interatomic potential for accurate phonons and defects in UO2," Journal of Nuclear Materials 446, 155-162 (2014). DOI: 10.1016/j.jnucmat.2013.11.040
Notes: These parameters were sent by Dr. Alexander Thompson and posted with his approval on 25 Nov. 2014.
O core 1.772816
O shell -3.737358
U core -2.069827
U shell 5.998911
U shell O shell 1062.316 0.398196 0.0 0.0 15.0
U shell U shell 183.6 0.420031 0.0 0.0 15.0
O shell O shell 10402.58 0.238539 81.75059 0.0 1.150671 2.22 2.460169 15.0
P. Tiwary, A. van de Walle, and N. Gronbech-Jensen, "Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances," Phys. Rev. B 80, 174302 (2009). DOI: 10.1103/PhysRevB.80.174302
Notes: 31 Jan. 2012 Update: These files have been superceded by the (U,Pu,Np)O2 interatomic potential.
Archival note: For reference, the original files are located in gulp_uo2.lib and README.TXT. They were supplied by Pratyush Tiwary and Axel van de Walle (California Institute of Technology) and posted with their approval on 22 June 2011.
(U,Pu,Np)O2P. Tiwary, A. van de Walle, B. Jeon, and N. Gronbech-Jensen, "Interatomic potentials for mixed oxide and advanced nuclear fuels," Phys. Rev. B 83, 094104 (2011). DOI: 10.1103/PhysRevB.83.094104; P. Tiwary, A. van de Walle, and N. Gronbech-Jensen, Phys. Rev. B 80, 174302 (2009). DOI: 10.1103/PhysRevB.80.174302
Notes: 30 Jan. 2012 Update: These files (version 2.0) were provided by Pratyush Tiwary (California Institute of Technology) and posted with his permission. According to him, this version corrects the 'U-U interaction term (truncated at 4 Angstroms) to resolve problems with thermal expansion in UO2.' Additional information is located in readme_v2.txt
These files replace the original files posted on 17 June 2011 with the approval of Pratyush Tiwary and Axel van de Walle (California Institute of Technology). For reference, the original files are gulp_mox.pdf, gulp_mox.doc, and README.TXT.
Date created: October 5, 2010 | Last updated: May 17, 2018