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Molecular Dynamics Study of Mass Transport Properties of Liquid Cu-Ag Alloys

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Abstract:

In this study, mass transport properties of liquid Cu-Ag alloys are investigated over wide temperature and composition ranges. The calculations are performed within the framework of the Green-Kubo (GK) formalism by using equilibrium molecular dynamics (MD) simulations along with one of the most reliable embedded-atom method potentials for this system developed by [P. Williams et al.: Modell. Simul. Mater. Sci. Eng. vol. 14 (2006), p. 817]. The approach employed allows for evaluation of the components’ self-diffusion coefficients as well as the phenomenological coefficient for mass transport Lcc. The results obtained in this study can be used to predict the kinetics of solidification of real liquid Cu-Ag alloys.

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Periodical:

Diffusion Foundations (Volume 9)

Pages:

58-72

DOI:

https://doi.org/10.4028/www.scientific.net/DF.9.58

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Online since:

October 2016

Authors:

Ujjal Sarder, Alexander V. Evteev, Elena V. Levchenko, A. Kromik, Irina V. Belova, Graeme E. Murch

Keywords:

Cu-Ag Alloy, Green-Kubo Formalism, Manning Factor, Mass Transport, Molecular Dynamics Simulation, Self-Diffusion

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