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.
Mo, U-Mo, U-Mo-Xe
Molybdenum (Mo)H. Park, M. R. Fellinger, T. J. Lenosky, W. W. Tipton, D. R. Trinkle, S. P. Rudin, C. Woodward, J. W. Wilkins, and R. G. Hennig, "Ab initio based empirical potential used to study the mechanical properties of molybdenum," Phys. Rev. B 85, 214121 (2012). DOI: 10.1103/PhysRevB.85.214121
Notes: These files were contributed by Dr. Michael Fellinger (The Ohio State Univ.) and posted with his permission. The file Park_Mo_2012_bcc.in contains a simple script to demonstrate the use of this interatomic potential with LAMMPS. It was tested on the 1Feb2014 version of LAMMPS with USER-MISC enabled.
New! Computed Properties: 2012--Park-H--Mo
X.W. Zhou, R.A. Johnson, and H.N.G. Wadley, "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers," Phys. Rev. B, 69, 144113 (2004). DOI: 10.1103/PhysRevB.69.144113
Notes: This file was generated by C.A. Becker from the files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. These files can be used to generate alloy potentials for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, and Zr by editing EAM.input. However, as addressed in the reference, these potentials were not designed for use with metal compounds. See the Zhou04 page for more information.
Format: EAM/alloy setfl
New! Computed Properties: 2004--Zhou-X-W--Mo
Han, S., Zepeda-Ruiz, L. A., Ackland, G. J., Car, R., and Srolovitz, D. J. (2003). Interatomic potential for vanadium suitable for radiation damage simulations. Journal of Applied Physics, 93(6), 3328. DOI: 10.1063/1.1555275
Notes: The parameters in Mo.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
Format: Moldy FS
G.J. Ackland and R. Thetford, "An Improved N-Body Semiempirical Model for Body-Centered Cubic Transition-Metals," Phil. Mag. A 56, 15-30 (1987). DOI: 10.1080/01418618708204464
Notes: The file AckThet.pdf was obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland. The EAM setfl version that had been listed has been retracted as it was identified as having an incorrect functional form. For archival purposes, the file can still be obtained here Mo.AT1.fs.
Format: Equation with parameters
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
Date created: October 5, 2010 | Last updated: April 9, 2018