Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation
Date published
2010-12-31T00:00:00Z
Free to read from
Supervisor/s
Journal Title
Journal ISSN
Volume Title
Publisher
Royal Society of Chemistry
Department
Type
Article
ISSN
0959-9428
Format
Citation
SayleTXT, Ngoepe PE, Sayle DC. (2010) Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation. Journal of Materials Chemistry, Volume 20, Issue 46, December 2010, pp. 10452-10458
Abstract
Simulated crystallisation has been used to predict that Li2O nanoparticles comprise octahedral morphologies bounded by {111} and truncated by {100} with inverse fluorite crystal structure. We observe that by changing the temperature of the (simulated) crystallisation, changes in the microstructure can be realised, such a strategy facilitates the generation of full atomistic models with microstructural distributions similar to the structural diversity observed synthetically.