UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

A simulation of the NiO/Ag interface with point defects

Duffy, DM; Harding, JH; Stoneham, AM; (1995) A simulation of the NiO/Ag interface with point defects. Acta Metallurgica et Materialia , 43 (4) 1559 - 1568. 10.1016/0956-7151(94)00349-M. Green open access

[img]
Preview
PDF
66128.pdf

Download (768kB)

Abstract

The NiO/Ag interface has been modelled using established simulation techniques, which have been modified to include the image interactions between the oxide ions and the induced charge in the metal. The energies of point defects near the interface were calculated and it was found that the surface rumpling was such that defects with a negative net charge were favoured. This will result in a space charge layer with excess cation vacancies which will cancel the interfacial potential. A low energy interface was modelled in which the cation sub-lattice of the second oxide plane was saturated with vacancies and Ni3+. ions. Such a structure may be responsible for the observed excess of oxygen near the NiO/Ni interface, and also for the low wetting angles of metals on NiO, compared with MgO.

Type: Article
Title: A simulation of the NiO/Ag interface with point defects
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/0956-7151(94)00349-M
Publisher version: http://dx.doi.org/10.1016/0956-7151(94)00349-M
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
Keywords: METAL-CERAMIC INTERFACES, IMAGE INTERACTIONS, FORMATION ENERGIES, GRAIN-BOUNDARIES, SPECTROSCOPY, OXIDE, MGO
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/66128
Downloads since deposit
211Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item