Development and application of Ni-Ti and Ni-Al-Ti2NN-MEAM interatomic potentials for Ni-base superalloys

Interatomic potentials for the Ni-Ti and Ni-Al-Ti systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. The Ni-Ti binary potential reproduces fundamental materials properties (structural, elastic, thermodynamic, and thermal stability) of alloy systems in reasonable agreement with experiments, first-principles calculations and thermodynamic calculations. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in gamma', gamma-gamma' phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys. (C) 2017 Elsevier B.V. All rights reserved.