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2008--Hashibon-A-Lozovoi-A-Y-Mishin-Y-et-al--Cu-Ta

Citation: A. Hashibon, A.Y. Lozovoi, Y. Mishin, C. Elsässer, and P. Gumbsch (2008), "Interatomic potential for the Cu-Ta system and its application to surface wetting and dewetting", Physical Review B, 77(9), 94131. DOI: 10.1103/physrevb.77.094131.
Abstract: An angle-dependent interatomic potential has been developed for the Cu-Ta system by crossing two existing potentials for pure Cu and Ta. The cross-interaction functions have been fitted to first-principles data generated in this work. The potential has been extensively tested against first-principles energies not included in the fitting database and applied to molecular dynamics simulations of wetting and dewetting of Cu on Ta. We find that a Cu film placed on a Ta (110) surface dewets from it, forming a Cu droplet on top of a stable Cu monolayer. We also observe that a drop of liquid Cu placed on a clean Ta (110) surface spreads over it as a stable monolayer, while the extra Cu atoms remain in the drop. The stability of a Cu monolayer and instability of thicker Cu films are consistent with recent experiments and first-principles calculations. This agreement demonstrates the utility of the potential for atomistic simulations of Cu-Ta interfaces.

Notes: 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." Update: The 2015--Purja-Pun-G-P--Cu-Ta ADP potential has supplanted this potential.

ADP tabulated functions
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 22 Jan. 2010.
File(s): superseded


Date Created: October 5, 2010 | Last updated: April 26, 2019