https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:31945 Presented at the 12th International Conference on Diffusion in Solids and Liquids (DSL-2016), 26-30 June 2016, Split, Croatia] regarding the direction of thermotransport in Al-rich liquid Ni-Al alloys. Moreover, the predicted values of the reduced heat of transport (the quantity which explicitly characterizes both the magnitude and direction of thermotransport) in Ni-Al melts, reveal fairly weak composition dependence while being practically independent of temperature at all. Accordingly, in the presence of a temperature gradient, our simulation results for the models of liquid Ni₂₅Al₇₅, Ni₅₀Al₅₀ and Ni₇₅Al₂₅ alloys predict consistently Ni and Al to migrate to the cold and hot ends, respectively. Meanwhile, the highest value, about 1.1 ± 0.1 eV, of the reduced heat of transport is observed for Ni₅₀Al₅₀ alloy model and it slightly decreases towards Al-rich and Ni-rich compositions.]]> Wed 11 Apr 2018 18:28:27 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:30178 50Al₅₀ 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.]]> Sat 24 Mar 2018 07:26:15 AEDT ]]>