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The atomistic structure of an MgO cluster, supported on BaO, synthesized using simulated amorphization and recrystallization

Sayle, D.C., Watson, G.W. (2002) The atomistic structure of an MgO cluster, supported on BaO, synthesized using simulated amorphization and recrystallization. Journal of Physical Chemistry B, 106 (15). pp. 3916-3925. ISSN 1089-5647. (doi:10.1021/jp012538c) (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) (KAR id:46816)

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.
Official URL:
http://dx.doi.org/10.1021/jp012538c

Abstract

A 25088-atom MgO cluster, supported on a BaO(100) substrate, has been simulated using an amorphization and recrystallization technique. The structure of the MgO cluster comprises a central MgO "plateau" region (vicinal MgO(100)/BaO(100)) intersected at each of the four corners by misaligned MgO crystallites, which can be characterized loosely as exhibiting triangular pyramidal morphologies. One particular crystallite is characterized as conforming to vicinal (ca. 10°) MgO(111)/BaO(100), indicating a dipolar MgO surface, which comprises a complex combination of mono-, di-, and tri-atomic steps and ledges at one particular face: the other two surfaces remaining perfect MgO{100} faces. The central MgO region is rotated by ca. 6° about an angle normal to the interfacial plane with respect to the underlying BaO and comprises various mixed screw-edge dislocations, the atomistic core structures of which are presented graphically. The interracial region has a reduced ionic density, owing to the many voids and includes significant intermixing of Mg and Ba ions. In addition, significant migration of Ba ions around the sides of the MgO cluster is observed.

Item Type: Article
DOI/Identification number: 10.1021/jp012538c
Uncontrolled keywords: Atomistic structure, Amorphization, Computer simulation, Crystalline materials, Dislocations (crystals), Recrystallization (metallurgy), Synthesis (chemical), Magnesia
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 20 Mar 2015 16:10 UTC
Last Modified: 16 Nov 2021 10:19 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46816 (The current URI for this page, for reference purposes)

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