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.
Vanadium (V)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 V.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 semi-empirical model for b.c.c. transition metals," Phil. Mag. A 56, 15 (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.
Format: Equation with parameters
Iron-Vanadium (Fe-V) SystemM.I. Mendelev, S. Han, W. Son, G.J. Ackland and D.J. Srolovitz, "Simulation of the interaction between Fe impurities and point defects in V," Phys. Rev. B 76, 214105 (2007). DOI: 10.1103/PhysRevB.76.214105
Notes: These files were provided by Mikhail Mendelev.
Format: EAM/FS setfl
New! Computed Properties: 2007--Mendelev-M-I--V-Fe
Date created: October 5, 2010 | Last updated: August 23, 2017