Fourth International Symposium on Diamond Materials, eds. K. V. Ravi, J. P. Dismukes, J. L. Davidson, K. E. Spear, R. H. Hauge, and B. V. Sptsyn, Pennington (1995).

Local Density Functional Modelling of Diamond Growth and Graphitisation

C. D. Latham (a), M. I. Heggie (a), R. Jones (b), P. R. Briddon (c)

(a) Department of Computer Science, University of Exeter, Exeter, EX4 4PT, UK

(b) Department of Physics, University of Exeter, Exeter, EX4 4QL, UK

(c) Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, UK

Abstract

Two important aspects of CVD diamond growth are considered in this work; graphitisation of diamond at the intersection of twin boundaries with {111} surfaces, and surface mobility of hydrogen and other species.  The results of our local spin-density functional based calculations show that twin boundaries can induce graphitisation in their vicinity if there is no surface hydrogen to stabilise the diamond structure.  We also show how hydrogen may be mobile on certain diamond surfaces by a dangling bond diffusion mechanism and conclude that this may play a role in the CVD growth process.

Keywords: diamond, surfaces, hydrogen, graphitisation, twins

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