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
Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.
Notes: These are the original files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. C.A. Becker (NIST) modified create.f to include the reference in the generated potential files and the EAM.input file for this composition. 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.
Format: FORTRAN code
Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission.
Format: EAM/alloy setfl
Notes: The file Zhou04_create_v2.f is an updated version of create.f modified by L.M. Hale (NIST) following advice from X.W. Zhou (Sandia National Laboratory). This version removes spurious fluctuations in the tabulated functions of the original potential files caused by single/double precision floating point number conflicts.
Format: FORTRAN code
Notes: This file was generated by L.M. Hale from Zhou04_create_v2.f on 13 April 2018 and posted with X.W. Zhou's (Sandia National Laboratory) permission. This version corrects an issue with spurious fluctuations in the tabulated functions.
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: May 17, 2018