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.
Ta, AgTaO3, Cu-Ta
Tantalum (Ta)R. Ravelo, T.C. Germann, O. Guerrero, Q. An, and B. L. Holian, "Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations," Phys. Rev. B, 88, 134101 (2013). DOI: 10.1103/PhysRevB.88.134101
Notes: These files for Ta1 and Ta2 were approved by Prof. Ravelo (Univ. of Texas at El Paso) and posted on 15 Feb. 2014 with his permission.
Format: EAM/alloy setfl
Format: SPaSM tables
New! Computed Properties: 2013--Ravelo-R--Ta-1
New! Computed Properties: 2013--Ravelo-R--Ta-2
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--Ta
Y.H. Li, D.J. Siegel, J.B. Adams and X.Y. Liu, "Embedded-atom-method tantalum potential developed by the force-matching method," Phys. Rev. B 67, 125101 (2003). DOI: 10.1103/PhysRevB.67.125101
Notes: newPP1_47-setfl.txt was sent by Don Siegel (University of Michigan) on 9 Mar. 2010 and posted with his permission. newPP1_47-setfl.eam.alloy is a version of the same potential which has been formatted for use in LAMMPS ("D" was replaced by "E" and "Ta" was added on line 4). It successfully ran with the 20Feb10 version of LAMMPS.
Format: EAM setfl
New! Computed Properties: 2003--Li-Y-H--Ta
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 Ta.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
Silver Tantalate (AgTaO3)H. Gao, A. Otero-de-la-Roza, S.M. Aouadi, E.R. Johnson, and A. Martini, "An empirical model for silver tantalate." Modelling Simul. Mater. Sci. Eng. 21, 055002 (2013). DOI: 10.1088/0965-0393/21/5/055002
Notes: These files were sent by Dr. Ashlie Martini (Univ. California Merced) and approved for distribution on 6 Jul. 2013. The file AgTaO3_40atoms.dat contains atomic coordinates for the 40-atom cell described in the paper. A sample LAMMPS input script to calculate the cohesive energy of that configuration is in in.AgTaO3. This potential was tested on the following versions of LAMMPS: 5Mar12, 12Apr12, 19May12, 4Jul12, 28Oct12, 21Feb13, 5Jun13, 13Jun13, 17Jun13.
Format: MEAM parameters
New! Computed Properties: 2013--Gao-H--AgTaO3
Copper-Tantalum (Cu-Ta) Alloys, Compounds, and MixturesA. Hashibon, A.Y. Lozovoi, Y. Mishin, C. Elsasser, and P. Gumbsch, "Interatomic potential for the Cu-Ta system and its application to surface wetting and dewetting," Phys. Rev. B 77, 094131 (2008). DOI: 10.1103/PhysRevB.77.094131
Format: ADP tabulated functions
Cu F(ρ): F_Cu.plt
Ta F(ρ): F_Ta.plt
Cu ρ(r): fCu.plt
Ta ρ(r): fTa.plt
Cu φ(r): pCu.plt
Ta φ(r): pTa.plt
Cu-Ta φ(r): pCuTa.plt
Cu u(r): dCu.plt
Ta u(r): dTa.plt
Cu-Ta u(r): dCuTa.plt
Cu w(r): qCu.plt
Ta w(r): qTa.plt
Cu-Ta w(r): qCuTa.plt
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 22 Jan. 2010.
Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ.
Update 17 Jan. 2014: Prof. Mishin noted that,
"Our ADP Ta potential has a known error: the elastic constants predicted by the potential as a factor of two different from those reported in the paper. This was the result of a bug in the fitting code that was used during the potential development."
"All other properties are exactly as reported in the paper. The mixed Cu-Ta interactions are also fine. However, because of this error in the elastic constants, the potential cannot be recommended for studying mechanical properties of pure Ta."
They have developed "a new and much more accurate Ta potential, but we are still testing and re-testing all properties to be sure that this will be our final version. Presumably we will be ready to submit a paper in a couple of months."
Notes: The Purja Pun 2015 Cu-Ta ADP potential has supplanted this potential.
Purja Pun, G. P., Darling, K. A., Kecskes, L. J., and Mishin, Y. (2015). Angular-dependent interatomic potential for the Cu-Ta system and its application to structural stability of nano-crystalline alloys. Acta Materialia, 100, 377-391. DOI: 10.1016/j.actamat.2015.08.052
Notes: The file was provided by Yuri Mishin (George Mason University) on 11 Sep. 2015.
This potential is meant to supplant the Hahibon 2008 Cu-Ta ADP potential by providing a refit of the Ta-Ta and Cu-Ta interactions.
Format: ADP extended setfl
New! Computed Properties: 2015--Purja-Pun-G-P--Cu-Ta
Date created: October 5, 2010 | Last updated: December 18, 2017