articleJournal of Applied CrystallographyNov 15, 2012GREEN OA

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

MJMatthew J. CliffeALAndrew L. Goodwin

University of Oxford

Indexed inarxivcrossref

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 [Cu 2 (OH)(C 8 H 3 O 7 S)(H 2 O)]·2H 2 O is found to exhibit the strongest area negative thermal expansion (NTE) effect yet observed; second, the widely used explosive HMX exhibits much stronger…

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Authors

2
  • MJ
    Matthew J. CliffeCorresponding

    University of Oxford

  • AL
    Andrew L. Goodwin

    University of Oxford

Topics & keywords

Topics
Keywords
  • Thermal expansion
  • Compressibility
  • Anisotropy
  • Thermal
  • Principal axis theorem
  • Lattice (music)
  • Strain (injury)
  • Negative thermal expansion
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