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HomeDiffusion FoundationsDiffusion Foundations Vol. 12Molecular Dynamics Prediction of the Influence of...

Molecular Dynamics Prediction of the Influence of Composition on Thermotransport in Ni-Al Melts

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Abstract:

The influence of composition on thermotransport (coupling between mass and heat transport) in Ni-Al melts is investigated by making use of equilibrium molecular dynamics simulations in conjunction with the Green-Kubo formalism. To describe interatomic interactions in Ni-Al melt models, we employ the embedded-atom method potential developed in [G.P. Purja Pun, Y. Mishin, Phil. Mag., 2009, 89, 3245]. It is demonstrated that the employed interatomic potential gives good agreement with the recent experimental study [E. Sondermann, F. Kargl, A. Meyer, 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 eV, of the reduced heat of transport is observed for Ni₅₀Al₅₀ alloy model and it slightly decreases towards Al-rich and Ni-rich compositions.

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Periodical:

Diffusion Foundations (Volume 12)

Pages:

93-110

DOI:

https://doi.org/10.4028/www.scientific.net/DF.12.93

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Online since:

September 2017

Authors:

Tanvir Ahmed, Elena V. Levchenko, Alexander V. Evteev, Zi Kui Liu, William Yi Wang, Rafał Leszek Abdank-Kozubski, Irina V. Belova, Graeme E. Murch

Keywords:

Binary Liquid Alloy, Green-Kubo Formalism, Heat of Transport, Molecular Dynamics, Ni-Al System, Thermotransport

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