Details
| Original language | English |
|---|---|
| Pages (from-to) | 1923-1931 |
| Number of pages | 9 |
| Journal | Journal of Physical Chemistry C |
| Volume | 124 |
| Issue number | 3 |
| Early online date | 31 Dec 2019 |
| Publication status | Published - 23 Jan 2020 |
Abstract
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.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Journal of Physical Chemistry C, Vol. 124, No. 3, 23.01.2020, p. 1923-1931.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Structures and Thermodynamics of MgO/SiO Interfaces
AU - Oschinski, H.
AU - Kesuma, I.
AU - Gebensleben, T.
AU - Becker, J.A.
PY - 2020/1/23
Y1 - 2020/1/23
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85079354498&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.9b08608
DO - 10.1021/acs.jpcc.9b08608
M3 - Article
VL - 124
SP - 1923
EP - 1931
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 3
ER -