Influence of the interatomic potential on thermotransport in binary liquid alloys: case study on NiAl

Abstract

Equilibrium molecular dynamics simulation in conjunction with the Green-Kubo formalism is employed to study the transport properties of a model Ni₅₀Al₅₀ melt with the embedded-atom method potential developed in [G.P. Purja Pun, Y. Mishin, Phil. Mag., 2009, 89, 3245]. The principal objective of the work is to quantitatively characterise and analyse thermotransport in the system, i.e. diffusion driven by a temperature gradient. In addition, direct phenomenological coefficients for mass and thermal transport are also evaluated and analysed in the process. Furthermore, the results obtained are compared with previously published data for a different model of Ni₅₀Al₅₀ melt with an alternative embedded-atom method potential for the alloy as well as with experiment where possible. It is found that both potentials are able to consistently predict both direct transport coefficients over a wide temperature range. However, these two potentials are found to be inconsistent in characterising the cross-coupled heat and mass transport, predicting even different directions (sign) of the heat of thermotransport. The origin of this difference is discussed in the paper in detail.

Keywords:

• Transport coefficients
• mass and thermal transport
• thermotransport
• heat of transport
• molecular dynamics
• Green-Kubo method
• binary liquid alloy
• Ni–Al system

Funding

This research was supported by the Australian Research Council through its Discovery Project Grants Scheme.