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Citation: A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases", Journal of Physics: Condensed Matter, 27(33), 336302. DOI: 10.1088/0953-8984/27/33/336302.
Abstract: An interatomic potential for the Ni–Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni3Al, or the γ' phase in Ni-based superalloys. The formation energies predicted for other Ni–Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni3Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni3Al (1 1 0)–Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al2O3 to investigate the Ni3Al (1 1 1)–Al2O3 (0 0 0 1) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni3Al and Al2O3 as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m−2, which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)–Al2O3 (0 0 0 1).

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Notes: This file was obtained from Jarvis-FF (https://www.ctcms.nist.gov/~knc6/periodic.html) on 9 Nov. 2018 and posted at Kamal Choudhary's (NIST) request.
Date Created: October 5, 2010 | Last updated: June 09, 2022