Influence of the interatomic potential on thermotransport in binary liquid alloys: case study on NiAl |
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| Authors: | Elena V Levchenko Tanvir Ahmed Andreas Kromik Rafal Kozubski Irina V Belova |
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| Institution: | 1. University Centre for Mass and Thermal Transport in Engineering Materials, Priority Research Centre for Geotechnical and Materials Modelling, School of Engineering, The University of Newcastle, Callaghan, Australia;2. Faculty of Mechanical Engineering, The University of Applied Sciences Aalen, Aalen, Germany;3. M. Smoluchowski Institute of Physics, Jagiellonian University, Krakow, Poland |
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| 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. |
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| Keywords: | Transport coefficients mass and thermal transport thermotransport heat of transport molecular dynamics Green-Kubo method binary liquid alloy Ni–Al system |
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