MATTHEW CLIFFE Matthew.Cliffe@nottingham.ac.uk
Associate Professor
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.
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. https://doi.org/10.1107/s0021889812043026
Journal Article Type | Article |
---|---|
Acceptance Date | Oct 15, 2012 |
Online Publication Date | Nov 15, 2012 |
Publication Date | Dec 1, 2012 |
Deposit Date | Dec 20, 2018 |
Publicly Available Date | Mar 29, 2024 |
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 |
DOI | https://doi.org/10.1107/s0021889812043026 |
Keywords | thermal expansion; compressibility; PASCal; computer programs |
Public URL | https://nottingham-repository.worktribe.com/output/1430688 |
Publisher URL | http://scripts.iucr.org/cgi-bin/paper?S0021889812043026 |
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