https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 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:26563 Wed 11 Apr 2018 16:03:01 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48571 0. On the other hand, for the total and Faber-Ziman partial structure factors, good agreement is observed only for q values outside the limit q->0. In addition, a similarity between the shapes of the thermodynamic factor composition dependence and the shape of the liquidus lines in both Ni-Al and Cu-Ag liquid alloys is noted. We highlight the significance of the presented computational and experimental study for developing and testing various models and frameworks.]]> Tue 21 Mar 2023 16:12:47 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:30662 Tue 01 Oct 2019 13:35:39 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 ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:31952 Mon 23 Sep 2019 12:44:45 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47589 Mon 23 Jan 2023 14:49:41 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:44527 50Al₅₀ melt under high pressures. While the tracer diffusion coefficients at the equilibrium state predicted by Green-Kubo and the Einstein equations follow the Arrhenius relationship and agree well with the experimental and theoretical results, a linear relationship between the logarithm of tracer diffusion coefficients and the external pressure is addressed in term of an activation volume modified Arrhenius relations. It is understood that the autocorrelation velocity functions (VACF) characterizes the capacity of an atom memorizing the velocity, which has also been considered as one of important approaches revealing thermodynamics, kinetics and structure relaxation dynamics of melts. The onset of the negative region of VACF is in line with the plateau of the meaning square displacement representing the cage effect of the system. The initial damping oscillations of VACFs are due to the momentum relaxation caused by the collision between the tagged atoms and its neighbor ones while the subsequent rises result from the energy relaxation. This work provides an insight into the physical factors controlling these dynamic behaviors under extreme conditions of Ni-Al, which could be extended to the other advanced materials.]]> Mon 17 Oct 2022 09:38:37 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:45841 21.5Al_78.5 melt (only qualitative result is available so far).]]> Mon 07 Nov 2022 14:03:09 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47755 Fri 27 Jan 2023 10:17:51 AEDT ]]>