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

Thi X. T. Sayle; Phuti E. Ngoepe; Dean C. Sayle

doi:10.1039/C0JM01580F

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

Generating structural distributions of atomistic models of Li₂Onanoparticles using simulated crystallisation†

Thi X. T. Sayle,^a Phuti E. Ngoepe^b and Dean C. Sayle*^a

Author affiliations

* Corresponding authors

^a DEAS, Cranfield University, Defence Academy of the United Kingdom, Shrivenham, UK
E-mail: d.sayle@cranfield.ac.uk

^b Materials Modelling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag x1106, Sovenga, South Africa

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.

This article is part of the themed collection: Modelling of Materials

Download options Please wait...

Article information

DOI: https://doi.org/10.1039/C0JM01580F
Article type: Paper
Submitted: 24 May 2010
Accepted: 16 Jul 2010
First published: 16 Aug 2010

Download Citation

J. Mater. Chem., 2010,20, 10452-10458

Permissions

Request permissions

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

T. X. T. Sayle, P. E. Ngoepe and D. C. Sayle, J. Mater. Chem., 2010, 20, 10452 DOI: 10.1039/C0JM01580F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Fetching data from CrossRef.
This may take some time to load.

Journal of Materials Chemistry