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.
Nb, Nb-Ti-Al, Ni-Nb, Zr-Nb
Niobium (Nb)M.R. Fellinger, H. Park, and J.W. Wilkins, "Force-matched embedded-atom method potential for niobium," Phys. Rev. B 81, 144119 (2010). DOI: 10.1103/PhysRevB.81.144119
Notes: These files were provided by Michael Fellinger, Hyoungki Park, and John Wilkins (The Ohio State University) and posted with their permission on 14 July 2010. Details of the fitting procedure and testing can be found in the reference listed above. Mike Fellinger also provided the additional note:
"The Nb.eam.alloy file is in the setfl format suitable for the LAMMPS MD code. This format requires r*phi and rho to be tabulated from r = 0 to r = r_cut. The domain of phi and rho in the published potential is 1.738 ≤ r ≤ 4.75 A. For phi, we extend the cubic polynomial for 1.738 ≤ r ≤ 2.073 A to r = 0. For rho, we linearly extrapolate from r = 1.738 A to r = 0.
The potential in the IMD format is tabulated with 5,001 points for each function. The potential in the LAMMPS setfl format is tabulated with 10,001 points for each function. Comparisons of the two tabulations show very slight differences in some defect energies, probably due to the different numbers of tabulation points."
Format: IMD EAM Format 2
Format: EAM setfl
New! Computed Properties: 2010--Fellinger-M-R--Nb
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 Nb.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
Niobium-Titanium-Aluminum (Nb-Ti-Al) Alloys, Compounds, and MixturesD. Farkas and C. Jones, "Interatomic potentials for ternary Nb-Ti-Al alloys," Modelling Simul. Mater. Sci. Eng. 4, 23-32 (1996). DOI: 10.1088/0965-0393/4/1/004
Notes: This file was generated and tested by Ganga Purja Pun and Yuri Mishin (George Mason Univ.) using the files below that were supplied by Diana Farkas (Virginia Tech.). Testing information is in Test_report_AlTiNb.pdf. These files were approved by Dr. Purja Pun and Profs. Farkas and Mishin and posted on 1 Jul 2014.
Format: EAM/alloy (LAMMPS-compatible)
Notes: These files were provided by Diana Farkas and approved by her on 1 Jul 2014.
Format: EAM table
Nb F(ρ): frnb_Nb_Farkas96.dat
Ti F(ρ): frti_Ti_Farkas96.dat
Al F(ρ): fral_Al_Farkas96.dat
Nb ρ(r): fnb_Nb_Farkas96.dat
Ti ρ(r): fti_Ti_Farkas96.dat
Al ρ(r): for021_Al_Farkas96.dat
Nb φ(r): pnb_Nb_Farkas96.dat
Ti φ(r): pti_Ti_Farkas96.dat
Al φ(r): pal_Al_Farkas96.dat
Al-Nb φ(r): palnb_Al-Nb_Farkas96.dat
Al-Ti φ(r): palti_Al-Ti_Farkas96.dat
Ti-Nb φ(r): ptinb_Ti-Nb_Farkas96.dat
New! Computed Properties: 1996--Farkas-D--Nb-Ti-Al
Nickel-Niobium (Ni-Nb) SystemY. Zhang, R. Ashcraft, M.I. Mendelev, C.Z. Wang, and K.F. Kelton, Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy, J. Chem. Phys. 145, 204505 (2016) DOI: 10.1063/1.4968212
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 13 December 2016 and posted with his permission.
Format: EAM/FS setfl
Zirconium-Niobium (Zr-Nb) SystemSmirnova, D. E., and S. V. Starikov (2017), An interatomic potential for simulation of Zr-Nb system, Computational Materials Science, 129, 259-272. DOI: 10.1016/j.commatsci.2016.12.016
Notes: These files were sent by D. Smirnova (Joint Institute for High Temperatures, Russian Academy of Sciences) on 15 December 2016 and posted with her permission.
Notes: The reference was updated on 17 January 2017.
Format: ADP extended setfl
Date created: October 5, 2010 | Last updated: August 23, 2017