Comparative study of embedded-atom methods applied to the reactivity in the Ni-Al system

摘要

Structural, thermodynamic, atomic and thermal transport properties of solid and liquid phases of the Ni-Al system were studied by means of MD simulations using three embedded-atom method (EAM) potentials developed by Mishin and colleagues (Mishin et al 2002 Phys. Rev. B 65 224114; Mishin 2004 Acta Mater. 52 145167; Purja Pun and Mishin 2009 Phil. Mag. 89 32453267). The extracted properties (lattice parameter, enthalpy, heat capacity, mass diffusivity and thermal conductivity) were compared with experimental data. The limitations of EAM potentials for studying different aspects of reactivity were assessed for each potential separately.