Prediction of the Mechanical Behaviour of Crystalline Solids

Shariare, Mohammad Hossain and Leusen, Frank J. J. and de Matas, Marcel and York, Peter and Anwar, Jamshed (2012) Prediction of the Mechanical Behaviour of Crystalline Solids. Pharmaceutical Research, 29 (1). pp. 319-331. ISSN 0724-8741

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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. Potential relationships were evaluated between mechanical properties and inter-planar d-spacing, inter-planar 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. General trends were observed between mechanical properties and the largest inter-planar d-spacing, inter-planar interaction energies, and IGC dispersive surface energy. A number of materials showed significant deviations from general trends. Weak correlations and outliers were rationalised. 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.

Item Type:
Journal Article
Journal or Publication Title:
Pharmaceutical Research
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2700/2736
Subjects:
ID Code:
62172
Deposited By:
Deposited On:
15 Feb 2013 14:34
Refereed?:
Yes
Published?:
Published
Last Modified:
12 Aug 2020 02:48