Interfacial interaction and prenucleation at liquid-Al/γ-Al<sub>2</sub>O<sub>3</sub>{1 1 1} interfaces

نویسندگان

چکیده

Abstract Alumina ( α - and γ -Al 2 O 3 ) particles are formed in liquid Al-Mg alloys during the dealing cast processes. These native oxide have non-trivial influences on microstructures properties of solidified parts, may act as potential heterogenous nucleation sites solidification. At present there is still a lack understanding about interaction atomic arrangements at interfaces between liquid-Al substrates. Here we investigate liquid-Al/ {1 1 1} by means ab initio molecular dynamics simulations electronic structure calculations. We found that interfacial leads to formation an ordered terminating Al layer. This newly layer positively charged chemically bonded substrate thus, becomes part substrate. Analysis showed contains vacancies displacements, being atomically rough. The newly-formed also structurally coupled with weak templates for nearby nucleate. study sheds some light role alumina grain refinement Al-based solidification processing.

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ژورنال

عنوان ژورنال: Journal of physics communications

سال: 2021

ISSN: ['2399-6528']

DOI: https://doi.org/10.1088/2399-6528/abd8eb