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Computer modelling of ammonium nitrate: I. Development of potentials and calculation of lattice properties

K A Mort, P J Wilde and R A Jackson

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The computer modelling of ammonium nitrate is described. Interatomic potentials are derived for ammonium and nitrate molecular ions, using empirical fitting to ammonium halides and alkali nitrates, and are used to calculate crystal and lattice properties which are compared with available experimental data. The potentials are then used to model the low temperature phase (phase V) of ammonium nitrate.


PACS

61.66.Fn Inorganic compounds

62.20.D- Elasticity

Subjects

Condensed matter: structural, mechanical & thermal

Dates

Issue 20 (24 May 1999)

Received 11 January 1999, in final form 22 February 1999



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