Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases

Aakash Kumar, Aleksandr Chernatynskiy, Tao Liang, Kamal Choudhary, Mark J. Noordhoek, Yu Ting Cheng, Simon R. Phillpot, Susan B. Sinnott

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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 01) 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).

Original languageEnglish (US)
Article number336302
JournalJournal of Physics Condensed Matter
Volume27
Issue number33
DOIs
StatePublished - Aug 26 2015

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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