Title : Prediction of the mechanical behaviour of crystalline solids

Authors : Mohammad Hossain Shariare & Frank J. J. Leusen & Marcel de Matas & Peter York & Jamshed Anwar

Abstract : Purpose To explore the use of crystal inter-planar d-spacings and slip-plane interaction energies for predicting and characterising mechanical properties of crystalline solids. Methods Potential relationships were evaluated between mechanical properties and inter-planar d-spacing, interplanar interaction energy, and dispersive surface energy as determined using inverse gas chromatography (IGC) for a set of pharmaceutical materials. Inter-planar interaction energies were determined by molecular modelling. Results General trends were observed between mechanical properties and the largest inter-planar d-spacing, interplanar interaction energies, and IGC dispersive surface energy. A number of materials showed significant deviations from general trends. Weak correlations and outliers were rationalised. Conclusions Results suggest that the highest d-spacing of a material could serve as a first-order indicator for ranking mechanical behaviour of pharmaceutical powders, but with some reservation. Inter-planar interaction energy normalised for surface area shows only a weak link with mechanical properties and does not appear to capture essential physics of deformation. A novel framework linking mechanical properties of crystals to the distinct quantities, slip-plane energy barrier and inter-planar interaction (detachment) energy is proposed

Journal : Pharmaceutical Research Volume : 29 Year : 2012 Issue :
Pages : 319-331 City : Edition : Editors :
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