Atomic-scale description of interfaces in rutile / sodium silicate glass-crystal composites
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Author(s)
Fossati, PCM
Rushton, MJD
Lee, WE
Type
Journal Article
Abstract
In this work interfaces between (Na2O)x(SiO2)1−x glasses (for x=0.0, 0.1 and 0.2) and TiO2 crystals are simulated using molecular dynamics and empirical potentials. Interfaces are presented for the distinct terminat- ing surfaces of TiO2 with Miller indices ≤ 2, the properties of which have been investigated using atomistic models. Simulations showed that par- tially ordered layers had been induced in the glass close to the interfaces, with successive oxygen-rich and cation-rich planes being noted. The first silicate layer in contact with the crystal tended to be highly-structured, with Si ions occupying well-defined positions that depend on the orien- tation of the crystal at the interface, and showing 2-dimensional ordering depending on glass composition. Finally, interface energies were calcu- lated. These indicated that the interface formation may stabilise a crystal surface in comparison to maintaining a free surface. Results are pre- sented suggesting that the structural flexibility of the glass network allows it to conform to the crystal, thereby providing charge compensation and avoiding large relaxation of the crystal structure close to the interfaces. Such interfacial properties could be crucial to improving phenomenologi- cal models of glass-crystal composite properties.
Date Issued
2018-07-14
Date Acceptance
2018-04-26
Citation
Physical Chemistry Chemical Physics, 2018, 20, pp.17624-17636
ISSN
1463-9076
Publisher
Royal Society of Chemistry
Start Page
17624
End Page
17636
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
20
Copyright Statement
©the Owner Societies 2018. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/)
Sponsor
Engineering & Physical Science Research Council (E
Engineering & Physical Science Research Council (E
Grant Number
EP/L014041/1
EP/N017579/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
MOLECULAR-DYNAMICS SIMULATIONS
RUTILE
CRYSTALLIZATION
VITRIFICATION
02 Physical Sciences
03 Chemical Sciences
Chemical Physics
Publication Status
Published
Date Publish Online
2018-06-21