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Title: | Atomic Ordering and Interfacial Interaction at Liquid-Mg/SiC{0 0 0 1} Interfaces: An Ab Initio Molecular Dynamics Study |
Authors: | Fang, C Fan, Z |
Issue Date: | 27-Apr-2023 |
Publisher: | Springer Nature |
Citation: | Fang, C. and Fan, Z. (2023) 'Atomic Ordering and Interfacial Interaction at Liquid-Mg/SiC{0 0 0 1} Interfaces: An Ab Initio Molecular Dynamics Study', Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, 54 (7), pp. 2819 - 2826. doi: 10.1007/s11661-023-07059-z. |
Abstract: | Copyright © The Author(s) 2023,.We present the results of ab initio molecular dynamics investigations on the atomic ordering and chemical interactions at the interfaces between liquid Mg and SiC{0 0 0 1} interfaces. The simulations reveal distinct borders between the SiC substrates and liquid Mg. The liquid Mg atoms adjacent to the substrates are bonded to the outmost C/Si atoms and are positively charged. The terminating Mg layers contain a variety of atomic vacancies, being topologically rough. The liquid Mg atoms adjacent to the substrates display unusual prenucleation phenomenon with strong layering but weak in-plane ordering. The obtained information here is helpful to get insight into the formation and interfacial interactions in the SiC joined nano-sized magnesium matrix composites and the role of SiC particles as potential nucleation sites during solidification, and further helps understand interfacial interactions at the grain boundaries in ceramic/metal composites and welded parts, etc. in general. |
URI: | https://bura.brunel.ac.uk/handle/2438/26961 |
DOI: | https://doi.org/10.1007/s11661-023-07059-z |
ISSN: | 1073-5623 |
Other Identifiers: | ORCID iDs: Changming Fang https://orcid.org/0000-0003-0915-7453; Zhongyun Fan https://orcid.org/0000-0003-4079-7336. |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
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