PASCal: a principal axis strain calculator for thermal expansion and compressibility determination
By M. Cliffe, A. Goodwin. 2012
339 citations recorded by the source corpus.
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.
Subfields: Geophysics, Materials Chemistry, Mechanics of Materials
View Paper: https://www.semanticscholar.org/paper/250b387f90a2aa5c9194e80ebfc621dded3484ac
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In Materials Chemistry
In Mechanics of Materials
Citations in the corpus
- Mechanical metamaterials associated with stiffness, rigidity and compressibility: a brief review (2017, methodology): “This concept has been used elsewhere to convert discontinuous thermal volume collapse to NTE [328], and NLC in molecular co-crystals [320,327].”