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Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study

Xu, W; Horsfield, AP; Wearing, D; Lee, PD; (2016) Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study. Journal of Alloys and Compounds , 688 (A) pp. 1233-1240. 10.1016/j.jallcom.2016.07.092. Green open access

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Abstract

In this work we use computer simulations to explain the variety of crystal orientations observed at interfaces between MgO and Mg when Mg single crystals are oxidized. Using first-principles density functional theory simulations we investigate the interfacial stability of MgO//Mg interfaces, and find that a combination of interfacial chemical bonding energy and epitaxial strain stored in the oxide layers can change the relative stability of competing MgO//Mg interfaces. We propose that a combination of the oxygen chemical potential at the interface plane and the epitaxial strain energy stored in the oxide layers is responsible for the differences in observed interfacial crystal orientations–a key insight for the design and development of Mg alloys reinforced by MgO particles.

Type: Article
Title: Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.jallcom.2016.07.092
Publisher version: http://dx.doi.org/10.1016/j.jallcom.2016.07.092
Language: English
Additional information: Copyright © 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Keywords: Interfacial stability, Interfacial free energy, Density functional theory, MgO//Mg interface
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Mechanical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/10049110
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