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.
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Notes: 31 Jan. 2012 Update: These files have been superceded by the (U,Pu,Np)O2 interatomic potential.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