@inproceedings{c800fa9ff7d0424ba755180aa594ea22,
title = "Atomistic simulation of the surface energy and structure of the clean and hydrated surfaces of spinel MgAl2O4",
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)]",
author = "C.M. Fang and S.C. Parker and {With, de}, G.",
year = "2002",
doi = "10.4028/www.scientific.net/KEM.206-213.543",
language = "English",
series = "Key Engineering Materials",
publisher = "Trans Tech Publications",
pages = "543--546",
booktitle = "Proceedings 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",
address = "Germany",
note = "7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium, ECerS 2001 ; Conference date: 09-09-2001 Through 13-09-2001",
}