Molecular-dynamics simulation of NH4+ reorientations in NH4Cl

Chaplot, S. L. ; Rao, K. R. (1986) Molecular-dynamics simulation of NH4+ reorientations in NH4Cl Physical Review B: Condensed Matter and Materials Physics, 33 (6). pp. 4327-4329. ISSN 1098-0121

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Computer simulations of NH4Cl in its CsCl-type phase have been carried out and show disorder in the ammonium orientations between the two possible quasistable states above 200 K. A potential function obtained from lattice dynamics and consistent with the parallel ordering of NH4+ at low temperature is used. Contrary to earlier belief that the jumps between the two quasistable states of NH4+ occur through 90° rotations about 〈001〉 axes only, such jumps are also seen to occur through 180° rotations about 〈110〉 axes with a comparable probability.

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Source:Copyright of this article belongs to The American Physical Society.
ID Code:34588
Deposited On:11 May 2011 10:31
Last Modified:11 May 2011 10:31

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