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  Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys

Kumar, K. B. S., Todorova, M., & Neugebauer, J. (2022). Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys. Condensed Matter: Materials Science. doi:10.48550/arXiv.2207.09809.

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2207.09809.pdf (Preprint), 3MB
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 Creators:
Kumar, K. B. Sravan1, Author           
Todorova, Mira1, Author           
Neugebauer, Jörg1, Author           
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1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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 Abstract: Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining a McLean-like approach to describe disordered surface structures with ab initio surface science approaches for ordered surface structures we construct surface phase diagrams for these alloys. We utilize these diagrams to study segregation phenomena and chemical trends for surfaces in contact with a dry environment or with an aqueous electrolyte. We show that the presence of water dramatically impacts the stability and chemical composition of the considered metallic surfaces. We furthermore find that the two alloying elements behave qualitatively different: whereas Ca strongly segregates to the surface and becomes dissolved upon exposure of the surface to water, Al shows an anti-segregation behavior, i.e., it remains in Mg bulk. These findings provide an explanation for the experimentally observed increase/decrease in corrosion rates when alloying Mg with Al/Ca.

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Language(s): eng - English
 Dates: 2022-07-202022-07
 Publication Status: Published in print
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 Identifiers: DOI: 10.48550/arXiv.2207.09809
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Title: Condensed Matter: Materials Science
  Abbreviation : cond-mat.mtrl-sci
Source Genre: Journal
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Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: arXiv:1701.06694
CoNE: https://pure.mpg.de/cone/journals/resource/arXiv:1701.06694