Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite

Alfredsson, M. and Brodholt, J.P. and Dobson, D.P. and Oganov, A.R. and Catlow, C.R.A. and Parker, S.C. and Price, G.D. (2005) Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite. Physics and Chemistry of Minerals, 31 (10). pp. 671-682. ISSN 0342-1791. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1007/s00269-004-0429-4

Abstract

Orthorhombic MgSiO3 perovskite is thought to be the most abundant mineral in the mantle of the Earth. Its bulk properties have been widely studied, but many geophysical and rheological processes are also likely to depend upon its surface and grain boundary properties. As a first step towards modelling these geophysical properties, we present here an investigation of the structures and energetics of the surfaces of MgSiO3-perovskite, employing both shell-model atomistic effective-potential simulations, and density-functional-theory (DFT) calculations. Our shell-model calculations predict the {001} surfaces to be the energetically most stable surfaces: the calculated value of the surface energy being 2.2 J/m(2) for the MgO-terminated surface, which is favoured over the SiO2-terminated surface (2.7 J/m(2)). Also for the polar surfaces {111}, {101} and {011} the MgO-terminated surfaces are energetically more stable than the Si-terminated surfaces. In addition we report the predicted morphology of the MgSiO3 perovskite structure, which is dominated by the energetically most stable {001} and {110} surfaces, and which appears to agree well with the shape of grown single crystals.

Item Type: Article
Additional information: ISI Document Delivery No.: 902PV Times Cited: 3 Cited Reference Count: 67
Uncontrolled keywords: perovskite morpholgy surface structures grain boundary mantle modelling SCANNING-TUNNELING-MICROSCOPY MOLECULAR-DYNAMICS SIMULATIONS MAGNESIUM-SILICATE PEROVSKITE EARTHS LOWER MANTLE HIGH-PRESSURE AB-INITIO COMPUTER-SIMULATION ELASTIC PROPERTIES ATOMISTIC SIMULATION LATTICE-DYNAMICS
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 02 Sep 2008 20:24
Last Modified: 14 Jan 2010 14:17
Resource URI: http://kar.kent.ac.uk/id/eprint/4758 (The current URI for this page, for reference purposes)
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