Imperial College London

Professor WE (Bill) Lee FREng

Faculty of EngineeringInstitute for Security Science & Technology

Co-Director of Institute for Security Science and Technology



+44 (0)20 7594 6733w.e.lee Website




Ms Denise McGurk +44 (0)20 7594 8864




Central LibrarySouth Kensington Campus






BibTex format

author = {Fossati, PCM and Rushton, MJD and Lee, WE},
journal = {Physical Chemistry Chemical Physics},
title = {Atomic-scale description of interfaces in rutile / sodium silicate glass-crystal composites.},
url = {},

RIS format (EndNote, RefMan)

AB - 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.
AU - Fossati,PCM
AU - Rushton,MJD
AU - Lee,WE
SN - 1463-9076
TI - Atomic-scale description of interfaces in rutile / sodium silicate glass-crystal composites.
T2 - Physical Chemistry Chemical Physics
UR -
ER -