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PASCal: a principal axis strain calculator for thermal expansion and compressibility determination

Cliffe, Matthew J.; Goodwin, Andrew L.

Authors

Andrew L. Goodwin



Abstract

This article describes a web-based tool (PASCal; principal axis strain calculator; http://pascal.chem.ox.ac.uk) designed to simplify the determination of principal coefficients of thermal expansion and compressibilities from variable-temperature and variable-pressure lattice parameter data. In a series of three case studies, PASCal is used to reanalyse previously published lattice parameter data and show that additional scientific insight is obtainable in each case. First, the two-dimensional metal–organic framework [Cu2(OH)(C8H3O7S)(H2O)]·2H2O is found to exhibit the strongest area negative thermal expansion (NTE) effect yet observed; second, the widely used explosive HMX exhibits much stronger mechanical anisotropy than had previously been anticipated, including uniaxial NTE driven by thermal changes in molecular conformation; and third, the high-pressure form of the mineral malayaite is shown to exhibit a strong negative linear compressibility effect that arises from correlated tilting of SnO6 and SiO4 coordination polyhedra.

Journal Article Type Article
Publication Date Dec 1, 2012
Journal Journal of Applied Crystallography
Print ISSN 0021-8898
Electronic ISSN 1600-5767
Publisher International Union of Crystallography
Peer Reviewed Peer Reviewed
Volume 45
Issue 6
Pages 1321-1329
APA6 Citation Cliffe, M. J., & Goodwin, A. L. (2012). PASCal: a principal axis strain calculator for thermal expansion and compressibility determination. Journal of Applied Crystallography, 45(6), 1321-1329. doi:10.1107/s0021889812043026
DOI https://doi.org/10.1107/s0021889812043026
Keywords thermal expansion; compressibility; PASCal; computer programs
Publisher URL http://scripts.iucr.org/cgi-bin/paper?S0021889812043026
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