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Computer simulation of interfaces: What do we need to know?

Stoneham, AM; Harding, JH; (1998) Computer simulation of interfaces: What do we need to know? Acta Materialia , 46 (7) 2255 - 2261. 10.1016/S1359-6454(98)80006-2. Green open access

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Abstract

We analyze some of the key challenges in the computer simulation of interfaces. These fall into three main groups. First, there are challenges associated with charge on insulator surfaces, including charge patches, charge transfer processes, and charges associated with specific defects. These charges are important in phenomena such as sensor action, in tribology and, especially through tribocharging, in safety issues. Secondly, there are problems in epitaxy. Many of the key issues are understood, of course, but both experiment and computer modelling are showing new Features. An example is the memory of epitaxy through an amorphous intermediate layer. Thirdly, there are issues concerned with interatomic potentials. In certain cases, following electronic excitation, one cannot always use a potential of the standard sort. However, even for ground state problems, some results are extremely sensitive to details, and especially to the weak long-range terms which are usually regarded as a minor detail. We discuss specifically the growth modes of metals on oxide and halide surfaces. (C) 1998 Acta Metallurgica Inc.

Type: Article
Title: Computer simulation of interfaces: What do we need to know?
Location: SANTIAGO COMPOSTE, SPAIN
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/S1359-6454(98)80006-2
Publisher version: http://dx.doi.org/10.1016/S1359-6454(98)80006-2
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012. Invited talk at the Third International Workshop on Interfaces, Fracture and Chemistry of Interfaces, 16-20 September 1996, Santiago, Galicia, Spain
Keywords: IONIC SURFACES, FORCES, SCATTERING, NUCLEATION, POTENTIALS, CRYSTALS, SILICON, MODEL
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 > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/113175
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