Structures and Thermodynamics of MgO/SiO Interfaces

Silicon monoxide is a complex material which tends to form atomic and nanoscale amorphous structures. The question is in which ways can the stability of SiO on suitable carriers or interfaces be enhanced. This was investigated by statistical thermodynamics based on density functional theory calculat...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2020-01, Vol.124 (3), p.1923-1931
Main Authors: Oschinski, Hedda, Kesuma, Inez, Gebensleben, Tim, Becker, Jörg August
Format: Article
Language:English
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Summary:Silicon monoxide is a complex material which tends to form atomic and nanoscale amorphous structures. The question is in which ways can the stability of SiO on suitable carriers or interfaces be enhanced. This was investigated by statistical thermodynamics based on density functional theory calculations on SiO layers on and in-between MgO(100) model surfaces. Furthermore, the stability of ordered close-packed SiO layers and their relaxation into amorphous structures were studied. Some selected SiO structures between thin MgO sheets were investigated and their interface energies are discussed. The results for the interface tensions can be understood by a strong lateral repulsion between atoms in ordered close-packed SiO layers on MgO(100). The SiO layer can thereby induce stress on the MgO sheets.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.9b08608