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

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          Abstract

          We describe a web-based tool (PASCal; Principal Axis Strain Calculator) aimed at simplifying 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, we use PASCal to re-analyse previously-published lattice parameter data and show that additional scientific insight is obtainable in each case. First, the two-dimensional metal-organic framework Cu-SIP-3 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 (NLC) effect that arises from correlated tilting of SnO6 and SiO4 coordination polyhedra.

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          Finite Elastic Strain of Cubic Crystals

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            Very Large Breathing Effect in the First Nanoporous Chromium(III)-Based Solids: MIL-53 or CrIII(OH)·{O2C−C6H4−CO2}·{HO2C−C6H4−CO2H}x·H2Oy

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              Materials with negative compressibilities in one or more dimensions

              Rare crystal phases that expand in one or more dimensions when hydrostatically compressed are identified and shown to have negative Poisson's ratios. Some of these crystals (i) decrease volume and expand in two dimensions when stretched in a particular direction and (ii) increase surface area when hydrostatically compressed. Possible mechanisms for achieving such negative linear and area compressibilities are described for single crystals and composites, and sensor applications are proposed. Materials with these properties may be used to fabricate porous solids that either expand in all directions when hydrostatically compressed with a penetrating fluid or behave as if they are incompressible.
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                Author and article information

                Journal
                13 April 2012
                2012-10-23
                Article
                10.1107/S0021889812043026
                1204.3007
                6a46ea18-af41-4d78-893e-2c8594c13bdc

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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                Custom metadata
                31 pages, 8 figures, formatted as preprint for J. Appl. Cryst
                cond-mat.mtrl-sci

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