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Journal of Chemical Physics / Volume 84 / Issue 7

J. Chem. Phys. 84, 3975 (1986); http://dx.doi.org/10.1063/1.450107 (11 pages)

Anion ordering in alkali cyanide crystals

Mauro Ferrario1, Ian R. McDonald1, and Michael L. Klein2

1Department of Physical Chemistry, Cambridge University, Cambridge CB2 1EP, United Kingdom
2Chemistry Division, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6

(Received 26 June 1985; accepted 27 November 1985)

Further molecular dynamics calculations have been carried out on sodium, potassium, and rubidium cyanides in their orientationally disordered cubic (Fm3m) phase. Simple, computationally efficient, rigid ion potentials are found to account for the overall range of static and dynamic properties. However, minor but systematic variations are required in the anion charge distribution. These changes mean that the charge distribution becomes more spherical as the size of the cation increases.

KEYWORDS and PACS

Keywords

MOLECULAR DYNAMICS CALCULATION, SODIUM COMPOUNDS, POTASSIUM COMPOUNDS, RUBIDIUM COMPOUNDS, CYANIDES, CHARGE DISTRIBUTION, ORIENTATION, ORDER PARAMETERS, DISORDERED SYSTEMS, IONIC CRYSTALS

PACS

  • 81.10.Aj

    Theory and models of crystal growth; physics and chemistry of crystal growth, crystal morphology, and orientation

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.450107

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

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