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 MixturesPurja 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
A. 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
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." The Purja Pun 2015 Cu-Ta ADP potential has supplanted this potential.
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
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
Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.
Notes: These are the original files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. C.A. Becker (NIST) modified create.f to include the reference in the generated potential files and the EAM.input file for this composition. 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.
Format: FORTRAN code
Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission.
Format: EAM/alloy setfl
Notes: The file Zhou04_create_v2.f is an updated version of create.f modified by L.M. Hale (NIST) following advice from X.W. Zhou (Sandia National Laboratory). This version removes spurious fluctuations in the tabulated functions of the original potential files caused by single/double precision floating point number conflicts.
Format: FORTRAN code
Notes: This file was generated by L.M. Hale from Zhou04_create_v2.f on 13 April 2018 and posted with X.W. Zhou's (Sandia National Laboratory) permission. This version corrects an issue with spurious fluctuations in the tabulated functions.
Format: EAM/alloy setfl
Date created: October 5, 2010 | Last updated: May 17, 2018