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Computer modelling of complex and massively disordered crystalline solids

  • Section C: Applications
  • Chapter
  • First Online:
Computer Simulation of Solids

Part of the book series: Lecture Notes in Physics ((LNP,volume 166))

Abstract

Computer modelling of solids can now clearly handle complex problems; examples are given by the superionic and mineral systems described earlier in this paper. Complex systems can also be tackled, of which the minerals discussed above provide a good illustration, Future progress will depend first on improvements in potential models to include more sophisticated features, e.g. three-body terms, in a computationally viable manner, secondly on advances in numerical techniques — for example developments in minimisation techniques to permit a large number of variables to be handled — an important factor if very large unit cells are to be simulated — and thirdly on greater integration with other computational methods, especially molecular dynamics simulations, The success summarised in this paper we believe encourages such developments.

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Authors and Affiliations

  1. Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ, London

    C. R. A. Catlo & S. C. Parker

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  1. C. R. A. Catlo
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  2. S. C. Parker
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C. R. A. Catlow W. C. Mackrodt

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© 1982 Springer-Verlag

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Catlo, C.R.A., Parker, S.C. (1982). Computer modelling of complex and massively disordered crystalline solids. In: Catlow, C.R.A., Mackrodt, W.C. (eds) Computer Simulation of Solids. Lecture Notes in Physics, vol 166. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0017942

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  • DOI: https://doi.org/10.1007/BFb0017942

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  • Print ISBN: 978-3-540-11588-5

  • Online ISBN: 978-3-540-39347-4

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