Nearest neighbour considerations in stillinger-weber type potentials for diamond

A. S. Barnard*, S. P. Russo, G. I. Leach

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Results of a preliminary investigation into the effect of varying the interaction cutoff on the bulk properties of diamond using a Stillinger-Weber (SW) type potential for C (Diamond) are presented. The interaction cutoff is varied over a range that includes and excludes the second-nearest neighbours. Whilst the original SW potential for silicon only included first-nearest neighbours inside the interaction cut-off, subsequent parameterizations for carbon (diamond) have also included second-nearest neighbours. Elastic and vibration properties of diamond were calculated over a range of cutoff distances used and the results show that certain lattice properties exhibit an approximately linear dependence on the interaction cut-off.

Original languageEnglish
Pages (from-to)761-771
Number of pages11
JournalMolecular Simulation
Volume28
Issue number8-9
DOIs
Publication statusPublished - 1 Jan 2002
Externally publishedYes

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