× Updated! Potentials that share interactions are now listed as related models.
 
Citation: R. Fereidonnejad, A.O. Moghaddam, and M. Moaddeli (2022), "Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems", Computational Materials Science, 213, 111685. DOI: 10.1016/j.commatsci.2022.111685.
Abstract: Interatomic potentials for the Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The fundamental materials properties (structural, thermodynamic and elastic behaviors of different intermetallics) could be readily described with the potentials using molecular dynamic simulation (MD), in rational agreements with experimental or first principles data. The potentials are further utilized to develop an interatomic potential for the (TiZrNbHfTa)Al3 high entropy intermetallic compound (HEIC), which open the door to understand atomic scale behavior of HEICs.

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Notes: These files were provided by Rahele Fereidonnejad on August 24, 2022.
File(s):
Citation: Y.-K. Kim, H.-K. Kim, W.-S. Jung, and B.-J. Lee (2016), "Atomistic modeling of the Ti–Al binary system", Computational Materials Science, 119, 1-8. DOI: 10.1016/j.commatsci.2016.03.038.
Abstract: An interatomic potential for the Ti–Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti–Al alloys in good agreements with experimental or first-principles data. The transferability and applicability of the present potential to atomic-scale investigations for Ni-based superalloys or Ti–Al based alloys are demonstrated.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: R.R. Zope, and Y. Mishin (2003), "Interatomic potentials for atomistic simulations of the Ti-Al system", Physical Review B, 68(2), 024102. DOI: 10.1103/physrevb.68.024102.
Abstract: Semiempirical interatomic potentials have been developed for Al, α−Ti, and γ−TiAl within the embedded atom method (EAM) formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in γ−TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in γ−TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that γ−TiAl is an antisite disorder compound, in agreement with experimental data.

EAM tabulated functions (2003--Zope-R-R--Ti-Al--table--ipr1)
Notes: These files were provided by Yuri Mishin.
File(s):
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

LAMMPS pair_style eam/alloy (2003--Zope-R-R--Ti-Al--LAMMPS--ipr1)
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Notes: This conversion was produced by Chandler Becker on 26 Sept. 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Zope-Ti-Al-2003_releaseNotes_1.pdf.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2003--Zope-R-R--Ti-Al--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: August 26, 2022