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.
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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 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 > London Centre for Nanotechnology |
| URI: | https://discovery.ucl.ac.uk/id/eprint/80724 |
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