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.
V, Fe-V, Ni-Ti-V
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
Notes: A conversion to LAMMPS from MOLDY was performed by G.J. Ackland and submitted on 10 Oct. 2017.
Format: EAM/FS setfl
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
Nickel-Titanium-Vanadium (Ni-Ti-V) Alloys, Compounds, and MixturesMaisel, S. B., Ko, W.-S., Zhang, J.-L., Grabowski, B., & Neugebauer, J. (2017). Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys. Physical Review Materials, 1(3). DOI: 10.1103/physrevmaterials.1.033610
Notes: These files were sent by Won-Seok Ko (School of Materials Science and Engineering, University of Ulsan) on 9 Feb. 2018 and posted with his permission.
Format: MEAM parameters
Date created: October 5, 2010 | Last updated: February 20, 2018