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.
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: August 23, 2017