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Crystal structure of ammonia dihydrate II.

Griffiths, GI; Fortes, AD; Pickard, CJ; Needs, RJ; (2012) Crystal structure of ammonia dihydrate II. J Chem Phys , 136 (17) 174512 - ?. 10.1063/1.4707930.

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Abstract

We have used density-functional-theory (DFT) methods together with a structure searching algorithm to make an experimentally constrained prediction of the structure of ammonia dihydrate II (ADH-II). The DFT structure is in good agreement with neutron diffraction data and verifies the prediction. The structure consists of the same basic structural elements as ADH-I, with a modest alteration to the packing, but a considerable reduction in volume. The phase diagram of the known ADH and ammonia monohydrate + water-ice structures is calculated with the Perdew-Burke-Ernzerhof density functional, and the effects of a semi-empirical dispersion corrected functional are investigated. The results of our DFT calculations of the finite-pressure elastic constants of ADH-II are compared with the available experimental data for the elastic strain coefficients.

Type: Article
Title: Crystal structure of ammonia dihydrate II.
Location: United States
DOI: 10.1063/1.4707930
Language: English
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy
URI: http://discovery.ucl.ac.uk/id/eprint/1353371
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