title: 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.
authors: Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawińskiego 5a, 02-106 Warszawa, Poland.
authors: Jacek
authors: J
authors: Piechota
authors: Jolanta
authors: J
authors: Prywer
authors: Agnieszka
authors: A
authors: Torzewska
mesh_terms: D001696:Biomechanical Phenomena / Q000502:physiology; D003198:Computer Simulation; D003460:Crystallization; D055119:Elastic Modulus; D006801:Humans; D017616:Magnesium Compounds / Q000737:chemistry*; D008855:Microscopy, Electron, Scanning; D008858:Microscopy, Phase-Contrast; D008954:Models, Biological; D015394:Molecular Structure; D010710:Phosphates / Q000737:chemistry*; D000069877:Struvite; D014545:Urinary Calculi / Q000737:chemistry* / Q000503:physiopathology
chemical_list: D017616:Magnesium Compounds; D010710:Phosphates; D000069877:Struvite