Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/24282
Title: Atomic Ordering at the Interfaces between Liquid Aluminum and Polar AlN{0 0 0 1} Substrates
Authors: Fang, C
Fan, Z
Keywords: liquid-Al/AlN;interfaces;prenucleation;ab initio molecular dynamics;simulation;interfacial chemistry;solidification
Issue Date: 28-Mar-2022
Publisher: Springer Nature on behalf of ASM International
Citation: Fang, C. and Fan, Z. (2022) 'Atomic Ordering at the Interfaces between Liquid Aluminum and Polar AlN{0 0 0 1} Substrates', Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, 53 (6), pp. 2040 - 2047 (8). doi: 10.1007/s11661-022-06646-w.
Abstract: Copyright © The Author(s) 2022. AlN particles are formed in liquid Al metals/alloys during liquid-dealing and casting. They may act as potential nucleation sites during solidification. Along its [0 0 0 1] axis, AlN consists of Al3+N3- dipolar double-atom layers in the ionic model. Thus, the AlN{0 0 0 1} substrates are terminated by either an Al3+ or a N3- layer, being polar. Here we investigate the atomic ordering at the interfaces between liquid-aluminum and AlN{0 0 0 1} using an ab initio molecular dynamics technique. We have observed a rich variety of interfacial chemistry and identified an ordered Al layer terminating the substrates. The newly formed terminating Al atoms are positively charged. The liquid Al adjacent to the interfaces exhibit strong layering but weak in-plane ordering. The obtained information helps get insight into the role of aluminum nitride as potential nucleation sites in solidification of Al-metals, and further enriches our knowledge about nucleation.
URI: https://bura.brunel.ac.uk/handle/2438/24282
ISSN: 1073-5623
Appears in Collections:Brunel Centre for Advanced Solidification Technology (BCAST)

Files in This Item:
File Description SizeFormat 
FullText.pdfCopyright © The Author(s) 2022. Rights and permissions: Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit https://creativecommons.org/licenses/by/4.0/.2.59 MBAdobe PDFView/Open


This item is licensed under a Creative Commons License Creative Commons