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Chin. Phys. B, 2019, Vol. 28(10): 106107    DOI: 10.1088/1674-1056/ab43bc
Special Issue: TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery
TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery Prev   Next  

Geoscience material structures prediction via CALYPSO methodology

Andreas Hermann
Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom
Abstract  Many properties of planets such as their interior structure and thermal evolution depend on the high-pressure properties of their constituent materials. This paper reviews how crystal structure prediction methodology can help shed light on the transformations materials undergo at the extreme conditions inside planets. The discussion focuses on three areas:(i) the propensity of iron to form compounds with volatile elements at planetary core conditions (important to understand the chemical makeup of Earth's inner core), (ii) the chemistry of mixtures of planetary ices (relevant for the mantle regions of giant icy planets), and (iii) examples of mantle minerals. In all cases the abilities and current limitations of crystal structure prediction are discussed across a range of example studies.
Keywords:  crystal structure prediction      core materials      planetary ices      hydrous minerals  
Received:  23 July 2019      Revised:  09 September 2019      Published:  05 October 2019
PACS:  61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  91.45.Bg (Planetary interiors)  
  91.60.Gf (High-pressure behavior)  
Corresponding Authors:  Andreas Hermann     E-mail:  a.hermann@ed.ac.uk

Cite this article: 

Andreas Hermann Geoscience material structures prediction via CALYPSO methodology 2019 Chin. Phys. B 28 106107

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[1] High-pressure-activated carbon tetrachloride decomposition
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