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Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research.

Abstract
In the present work, we carried out density functional calculations of struvite--the main component of the so-called infectious urinary stones--to study its structural and elastic properties. Using a local density approximation and a generalised gradient approximation, we calculated the equilibrium structural parameters and elastic constants C(ijkl). At present, there is no experimental data for these elastic constants C (ijkl) for comparison. Besides the elastic constants, we also present the calculated macroscopic mechanical parameters, namely the bulk modulus (K), the shear modulus (G) and Young's modulus (E). The values of these moduli are found to be in good agreement with available experimental data. Our results imply that the mechanical stability of struvite is limited by the shear modulus, G. The study also explores the energy-band structure to understand the obtained values of the elastic constants.
AuthorsJacek Piechota, Jolanta Prywer, Agnieszka Torzewska
JournalComputer methods in biomechanics and biomedical engineering (Comput Methods Biomech Biomed Engin) Vol. 15 Issue 12 Pg. 1329-36 ( 2012) ISSN: 1476-8259 [Electronic] England
PMID21736428 (Publication Type: Journal Article, Research Support, Non-U.S. Gov't)
Chemical References
  • Magnesium Compounds
  • Phosphates
  • Struvite
Topics
  • Biomechanical Phenomena (physiology)
  • Computer Simulation
  • Crystallization
  • Elastic Modulus
  • Humans
  • Magnesium Compounds (chemistry)
  • Microscopy, Electron, Scanning
  • Microscopy, Phase-Contrast
  • Models, Biological
  • Molecular Structure
  • Phosphates (chemistry)
  • Struvite
  • Urinary Calculi (chemistry, physiopathology)

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