Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation
| dc.contributor.author | Sayle, Thi X. T. | - |
| dc.contributor.author | Ngoepe, Phuti E. | - |
| dc.contributor.author | Sayle, Dean C. | - |
| dc.date.accessioned | 2012-08-30T23:02:05Z | |
| dc.date.available | 2012-08-30T23:02:05Z | |
| dc.date.issued | 2010-12-31T00:00:00Z | - |
| dc.date.pubOnline | 2010-08-16 | |
| dc.description.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. | en_UK |
| dc.format.extent | pp. 10452-10458 | |
| dc.identifier.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 | |
| dc.identifier.issn | 0959-9428 | - |
| dc.identifier.issueNo | 46 | |
| dc.identifier.uri | https://doi.org/10.1039/C0JM01580F | - |
| dc.identifier.uri | http://dspace.lib.cranfield.ac.uk/handle/1826/7532 | |
| dc.identifier.volumeNo | 20 | |
| dc.publisher | Royal Society of Chemistry | en_UK |
| dc.publisher.uri | https://pubs.rsc.org/en/content/articlelanding/2010/jm/c0jm01580f | |
| dc.title | Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation | en_UK |
| dc.type | Article | - |