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Atomistic modelling of the metal/oxide interface with image interactions

Duffy, DM; Harding, JH; Stoneham, AM; (1992) Atomistic modelling of the metal/oxide interface with image interactions. Acta Metallurgica Et Materialia , 40 (Suppl.) S11 - S16. 10.1016/0956-7151(92)90258-G. Green open access

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Abstract

We calculate the interfacial energy and lowest energy relative position for an Ag (001)/MgO (001) interface. The dominant image terms and short-range repulsions are included in full, and the MgO ions are relaxed to equilibrium using the MIDAS code. An essential new feature is the suppression of charge density fluctuations with wave-vectors greater than a (Fermi wavevector) cutoff. Our results show that the powerful methods based on interatomic potentials, widely used for ionic systems, can be extended to metal/ionic interfaces.

Type: Article
Title: Atomistic modelling of the metal/oxide interface with image interactions
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/0956-7151(92)90258-G
Publisher version: http://dx.doi.org/10.1016/0956-7151(92)90258-G
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012. Paper presented at the International Symposium on Metal/Ceramic Interfaces, Irsee (Germany), June-July 1991
Keywords: POTENTIALS, CRYSTALS, SURFACES
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/80724
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