期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4707930
关键词
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资金
- Engineering and Physical Research Council (EPSRC) of the UK
- Science and Technology Facilities Council (STFC), UK [PP/E006515/1]
- Engineering and Physical Sciences Research Council [EP/G007489/2, EP/F032773/1, EP/J017639/1] Funding Source: researchfish
- Science and Technology Facilities Council [PP/E006515/1] Funding Source: researchfish
- EPSRC [EP/G007489/2, EP/J017639/1, EP/F032773/1] Funding Source: UKRI
- STFC [PP/E006515/1] Funding Source: UKRI
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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4707930]
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