Ab initio simulation: The correlation between the local melt structure and segregation behavior of Fe, V, Ti and Si in liquid Al

Yang, Jian; Zhang, Jiao; Dai, Yongbing; Ma, Jianbo; Li, Faguo; Bian, Fenggang; Mi, Jiawei; Sun, Baode

Abstract

© 2015 Elsevier B.V. All rights reserved. In this study, the elements Fe, Si, V and Ti, which exhibit typical segregation behavior in Al, were chosen as solute atoms to be analyzed. The structure of molten Al, the local structure around solute atoms and the diffusion of the solute atoms were studied using ab initio molecular dynamics simulations. The results showed that the 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 Fe was the most compact and stable among the four types of solute atoms, leading to its lower diffusion coefficient. Conversely, the local structure around Si was the most relaxed structure. For the transition metal elements (Fe, V and Ti), there was a correlation between the equilibrium partition coefficients and local structures around these solutes in the molten Al. This simple relationship between the solute atmosphere, chemistry and temperature, requires further study. In summary, the close packing and stable local structure around the solute atoms can affect both their diffusion and segregation behavior in the melt. In addition, we suggest that more transition metal elements should be investigated to corroborate the results of this study.

Citation

Yang, J., Zhang, J., Dai, Y., Ma, J., Li, F., Bian, F., Mi, J., & Sun, B. (2015). Ab initio simulation: The correlation between the local melt structure and segregation behavior of Fe, V, Ti and Si in liquid Al. Computational Materials Science, 109, 41-48. https://doi.org/10.1016/j.commatsci.2015.05.033

• Journal Article Type: Article
• Acceptance Date: May 31, 2015
• Online Publication Date: Jul 16, 2015
• Publication Date: 2015-11
• Deposit Date: Apr 11, 2022
• Journal: Computational Materials Science
• Print ISSN: 0927-0256
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 109
• Pages: 41-48
• DOI: https://doi.org/10.1016/j.commatsci.2015.05.033
• Keywords: AIMD; Melt structure; Segregation
• Public URL: https://hull-repository.worktribe.com/output/3607237