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

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

Samenvatting

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)]
Originele taal-2Engels
TitelProceedings 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
Plaats van productieUetikon-Zürich
UitgeverijTrans Tech Publications
Pagina's543-546
DOI's
StatusGepubliceerd - 2002
Evenement7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium - Brugge, België
Duur: 9 sep. 200113 sep. 2001

Publicatie series

NaamKey Engineering Materials
Volume206-213
ISSN van geprinte versie1013-9826

Congres

Congres7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium
Verkorte titelECerS 2001
Land/RegioBelgië
StadBrugge
Periode9/09/0113/09/01
AnderEuro Ceramics - Conference and Exhibition of the European Ceramic Society (ECerS) ; 7 (Brugge) : 2001.09.09-13

Vingerafdruk

Duik in de onderzoeksthema's van 'Atomistic simulation of the surface energy and structure of the clean and hydrated surfaces of spinel MgAl2O4'. Samen vormen ze een unieke vingerafdruk.

Citeer dit