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Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation

Sayle, T.X.T., Ngoepe, P.E., Sayle, D.C. (2010) Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation. Journal of Materials Chemistry, 20 (46). pp. 10452-10458. ISSN 09599428 (ISSN). (doi:10.1039/c0jm01580f)

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. © 2010 The Royal Society of Chemistry.

Item Type: Article
DOI/Identification number: 10.1039/c0jm01580f
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J. Mater. Chem. [Field not mapped to EPrints] AD - DEAS, Cranfield University, Defence Academy of the United Kingdom, Shrivenham SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Atomistic models, Crystallisation, Micro-structural, Octahedral morphology, Structural diversity, Crystal structure, Crystallization, Nanoparticles, Computer simulation
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 27 Jan 2015 16:42 UTC
Last Modified: 29 May 2019 14:06 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46783 (The current URI for this page, for reference purposes)
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