Correlation between the Local Melt Structure and the Dynamical Properties of Mn, Zn and Si in Liquid Al: An Ab Initio Molecular Dynamics Study

Abstract:

In this study, Mn, Zn and Si elements which are the most common alloying elements in Al, were chosen as solute atoms to be analyzed. The structure of molten Al, local structure around solute atoms and diffusion of the solute atoms are studied using ab initio molecular dynamics simulations. The results show that minimum addition of a solute (1 atom) does not significantly influence the structure of liquid Al as a whole. However, the local structure around foreign atoms varies dramatically for the different solute species. The local structure around Mn is the most compact and stable among the three types of solute atoms, leading to its lower diffusion coefficient. Conversely, Si possess the highest diffusion coefficient among those three kinds of elements derive from the local structure around Si is the most relaxed structure. In summary, the close packing and stable spherical shell around the solute atoms affect their diffusion behaviors in the melt. In addition, it is suggested that more alloying elements should be investigated to corroborate the results of this study.

• Periodical: Materials Science Forum (Volume 850)
• Pages: 319-327
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.850.319
• Online since: March 2016
• Authors: Jian Yang*, Jiao Zhang, Yong Bing Dai, Jian Bo Ma, Bao De Sun
• Keywords: AIMD, Diffusion Coefficient, Melt Structure

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