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.
Ti, Al-Ti, Nb-Al-Ti, Ti-O, Ni-Ti
Titanium (Ti)X.W. Zhou, R.A. Johnson, and H.N.G. Wadley, "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers," Phys. Rev. B, 69, 144113 (2004). DOI: 10.1103/PhysRevB.69.144113
Notes: This file was generated by C.A. Becker from the files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. These files can be used to generate alloy potentials for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, and Zr by editing EAM.input. However, as addressed in the reference, these potentials were not designed for use with metal compounds. See the Zhou04 page for more information.
Format: EAM/alloy setfl
New! Computed Properties: 2004--Zhou-X-W--Ti
G.J. Ackland, "Theoretical study of titanium surfaces and defects with a new many-body potential," Phil. Mag. A 66, 917-932 (1992). DOI: 10.1080/01418619208247999
Notes: The parameters in ti.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland (University of Edinburgh).
Format: Moldy FS
Notes: This conversion was performed from G.J. Ackland's parameters by M.I. Mendelev (Ames National Laboratory). The email address was changed from that of M.I. Mendelev to G.J. Ackland. C.A. Becker (NIST) tested the file to run with the 7Jul09 release of LAMMPS, but properties were not evaluated. This file was posted on 1 Dec. 2009 with the permission of G.J. Ackland and M.I. Mendelev.
Format: EAM/FS setfl
New! Computed Properties: 1992--Ackland-G-J--Ti
M.I. Mendelev, T.L. Underwood and G.J. Ackland, Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium, J. Chem. Phys. 145, 154102 (2016) DOI: 10.1063/1.4964654
Abstract: New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 21 July 2016 and posted with his permission. Dr. Mendelev also provided a short description and some basic properties which can be downloaded here.
Format: EAM/FS setfl
Notes: This file was sent by G.J. Ackland (University of Edinburgh) on 27 Sept 2016 and posted with his permission. Dr. Ackland noted that temperature-dependent potentials are also presented in the publication. This file is a fortran program that allows a user to specify a temperature and generate a potential for that temperature. The program includes comments to aid in compiling and use.
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
Titanium-Oxygen (Ti-O) SystemsZhang, P. and Trinkle, D. R. (2016). A modified embedded atom method potential for interstitial oxygen in titanium. Computational Materials Science, 124, 204-210. DOI: 10.1016/j.commatsci.2016.07.039
Abstract: Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization algorithm based on Bayesian sampling is applied to obtain an optimal potential for a specific testing set of density functional data. A parallel genetic algorithm minimizes the sum of logistic function evaluations of the testing set predictions. We test the transferability of the potential model against oxygen interstitials in HCP titanium, transition barriers between oxygen interstitial sites, and oxygen in the titanium prismatic stacking fault. The potential predicts that the interaction between oxygen and a screw dislocation core is weak and short-ranged.
Notes: This file was sent by Prof. Dallas Trinkle (Univ. of Illinois) on 9 Aug. 2016 and posted with his permission. This version corrects an issue by removing an extra comment line that was not compatible with the LAMMPS MEAM/spline code (original file available here). The reference information was also updated at the same time. Prof. Trinkle said that this potential is specifically intended for dilute oxygen in titanium as there's no oxygen-oxygen interaction.
Nickel-Titanium (Ni-Ti) Alloys, Compounds, and MixturesKo, W.-S., Grabowski, B., and Neugebauer, J. (2015). Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Physical Review B, 92(13). DOI: 10.1103/physrevb.92.134107
Notes: These files were sent by Won-Seok Ko (University of Ulsan, South Korea) on 24 July 2016 and posted with his permission.
Format: MEAM parameters
Date created: October 5, 2010 | Last updated: August 23, 2017