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.
Sodium (Na)S.R. Wilson, K.G.S.H. Gunawardana and M.I. Mendelev, "Solid-liquid interface free energies of pure bcc metals and B2 phases," J. Chem. Phys. 142, 134705 (2015). DOI: 10.1063/1.4916741
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 14 Nov. 2014. He noted that his potential was designed to simulate solid-liquid interface properties in sodium.
Updated 27 Apr 2015 to include publication information.
New! Computed Properties: 2015--Wilson-S-R--Na
Nichol, A., & Ackland, G. J. (2016). Property trends in simple metals: An empirical potential approach. Physical Review B, 93(18). DOI: 10.1103/physrevb.93.184101
Notes: G.J. Ackland noted that lattice parameters, elastic constants and cohesive energies were used in the fitting process, so the values produced by this conversion should match known values. He noted that bcc crystal structure should be stable and produce a melting temperature of 370 K. Publication information was updated on 12 Oct. 2017. Prior publication listing for this potential was 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 The parameters in Na.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
Notes: This conversion was performed by G.J. Ackland and submitted on 8 Dec. 2015. G.J. Ackland noted that lattice parameters, elastic constants and cohesive energies were used in the fitting process, so the values produced by this conversion should match known values. He noted that bcc crystal structure should be stable and produce a melting temperature of 370 K.
Format: EAM/FS setfl
Notes: A new conversion to LAMMPS performed by G.J. Ackland was submitted on 10 Oct. 2017. The previous setfl version above had a spurious oscillation period in the tabulated r*phi function that influenced measurements, most notably static elastic constant evaluations.
Format: EAM/FS setfl
Date created: October 5, 2010 | Last updated: May 17, 2018