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.
Aluminum-Titanium (Al-Ti) Alloys, Compounds, and MixturesR.R. Zope and Y. Mishin, "Interatomic potentials for atomistic simulations of the Ti-Al system," Phys. Rev. B 68, 024102 (2003). DOI: 10.1103/PhysRevB.68.024102
Notes: This conversion was produced by Chandler Becker on 26 Sept. 2009 from the plt files listed below. This version is compatible with LAMMPS. Validation and usage information can be found here.
Format: EAM/alloy setfl
Notes: These files were provided by Yuri Mishin.
Format: EAM table
Al F(ρ): F_al.plt
Ti F(ρ): F_ti.plt
Al ρ(r): fal.plt
Ti ρ(r): fti.plt
Al φ(r): pal.plt
Ti φ(r): pti.plt
Ti-Al φ(r): ptial.plt
New! Computed Properties: 2003--Zope-R-R--Ti-Al
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
Date created: October 5, 2010 | Last updated: August 23, 2017