Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2563
Title: First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatite
Authors: Bhat, Soumya S.
Waghmare, Umesh V.
Ramamurty, Upadrasta
Keywords: Chemistry
Crystallography
Materials Science
Tibial Cortical Bone
Ab-Initio
Computer-Simulation
Single-Crystal
Apatites
Nanoindentation
Spectroscopy
Transition
Metal
Refinement
Issue Date: 2014
Publisher: American Chemical Society
Citation: Bhat, SS; Waghmare, UV; Ramamurty, U, First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatite. Crystal Growth & Design 2014, 14 (6) 3131-3141, http://dx.doi.org/10.1021/cg5004269
Crystal Growth & Design
14
6
Abstract: Hydroxyapatite (HAp), a primary constituent of human bone, is usually nonstoichiometric with varying Ca/P molar ratios, with the well-known fact that Ca deficiency can cause marked reductions in its mechanical properties. To gain insights into the mechanism of this degradation, we employ first-principles calculations based on density functional theory and determine the effects of Ca deficiency on structure, vibrational, and elastic properties of HAp. Our simulation results confirm a considerable reduction in the elastic constants of HAp due to Ca deficiency, which was experimentally reported earlier. Stress-induced transformation of the Ca-deficient defected structure into a metastable state upon the application of stress could be a reason for this. Local structural stability of HAp and Ca-deficient HAp structures is assessed with full phonon dispersion studies. Further, specific signatures in the computed vibrational spectra for Ca deficiency in HAp can be utilized in experimental characterization of different types of defected HAp.
Description: Restricted Access
URI: http://hdl.handle.net/10572/2563
ISSN: 1528-7483
Appears in Collections:Research Articles (Umesh V. Waghmare)

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