Atomistic Modeling of the Ti-Al binary system

Abstract

An interatomic potential for the Ti-Al binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential describes fundamental materials properties (structural, thermodynamic, elastic, defect, deformation and thermal properties) of Ti-Al alloys in good agreements with experimental or first-principles data. The transferability and applicability of the present potential to atomic-scale investigations for Ni-based superalloys or Ti-Al based alloys are demonstrated. (C) 2016 Elsevier B.V. All rights reserved.