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,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