Atomistic simulation of the surface energy and structure of the clean and hydrated surfaces of spinel MgAl2O4

C.M. Fang, S.C. Parker, G. With, de

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

Atomistic simulations with at. potentials including anion polarizability were performed for the clean surfaces as well as the dissociative adsorption of water on spinel-MgAl2O4 with various terminations. For the most stable surface the clean surface energy is 2.27 J/m2 for the {100}, ~2.85 J/m2 for the {110}, and 3.07 J/m2 for the {111} orientation. The dissociative adsorption of water on the surfaces is generally energetically favorable. For the {110} and {111} orientations the surfaces cleaved between oxygen layers show high absorption and stability. For the clean surface, structure relaxation was found, while such relaxation was reduced after water absorption. It is suggested that during fracture only partially hydration occurs, leading to cleavage preferentially along the {100} orientation. [on SciFinder (R)]
Original languageEnglish
Title of host publicationProceedings the 7th conference and exhibition of the European Ceramic Society, Brugge, Belgium, September 9 - 13, 2001, seventh ECerS / EURO Ceramics VII. Organized by the Belgian Ceramic Society on behalf of the European Ceramic Society
Place of PublicationUetikon-Zürich
PublisherTrans Tech Publications
Pages543-546
DOIs
Publication statusPublished - 2002
Event7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium - Brugge, Belgium
Duration: 9 Sep 200113 Sep 2001

Publication series

NameKey Engineering Materials
Volume206-213
ISSN (Print)1013-9826

Conference

Conference7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium
Abbreviated titleECerS 2001
CountryBelgium
CityBrugge
Period9/09/0113/09/01

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