Skip to main content

Nanopolycrystalline materials; A general atomistic model for simulation

Sayle, D.C., Mangili, B.C., Price, D.W., Sayle, T.X. (2010) Nanopolycrystalline materials; A general atomistic model for simulation. Physical Chemistry Chemical Physics, 12 (30). pp. 8584-8596. ISSN 14639076 (ISSN). (doi:10.1039/b918990d) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://www.scopus.com/inward/record.url?eid=2-s2.0...

Abstract

We present a general strategy for generating full atomistic models of nanopolycrystalline materials including bulk and thin film. In particular, models for oxide nanoparticles were constructed using simulated amorphisation and crystallisation and used to populate a library of oxide nanoparticles (amorphous and crystalline) with different radii. Nanoparticles were then taken from this library and positioned, within a specific volume, using Monte Carlo techniques, to facilitate a tight-packed structure. The grain-size distribution of the polycrystalline material was controlled by selecting particular sized nanoparticles from the library. The (randomly oriented) grains facilitated a polycrystalline oxide, which comprised a network of general grain-boundaries. To help validate the model, gas diffusion through the (polycrystalline) oxide material was then simulated and the activation energy calculated directly. Specifically, we explored He transport in UO2, which is an important material with respect to both civilian and military applications. We found that He transport proceeds much faster through the grain-boundary and grain-junction network compared with intracrystalline UO2 regions, in accordance with experiment. © 2010 The Owner Societies.

Item Type: Article
DOI/Identification number: 10.1039/b918990d
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - Phys. Chem. Chem. Phys. [Field not mapped to EPrints] AD - Department of Applied Science, Security and Resilience, Cranfield University, Shrivenham SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - Material Science Research Division, Research and Applied Scienc, AWE, Aldermaston RG7 4PR, United Kingdom [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 06 Mar 2015 16:26 UTC
Last Modified: 29 May 2019 14:06 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46785 (The current URI for this page, for reference purposes)
  • Depositors only (login required):