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Prediction of the Mechanical Behaviour of Crystalline Solids

Research output: Contribution to journalJournal article


  • Mohammad Hossain Shariare
  • Frank J. J. Leusen
  • Marcel de Matas
  • Peter York
  • Jamshed Anwar
<mark>Journal publication date</mark>01/2012
<mark>Journal</mark>Pharmaceutical Research
Issue number1
Number of pages13
Pages (from-to)319-331
<mark>Original language</mark>English


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.