Please use this identifier to cite or link to this item: https://libjncir.jncasr.ac.in/xmlui/handle/10572/2563
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dc.contributor.authorBhat, Soumya S.
dc.contributor.authorWaghmare, Umesh V.
dc.contributor.authorRamamurty, Upadrasta
dc.date.accessioned2017-02-21T09:03:22Z-
dc.date.available2017-02-21T09:03:22Z-
dc.date.issued2014
dc.identifier.citationBhat, 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/cg5004269en_US
dc.identifier.citationCrystal Growth & Designen_US
dc.identifier.citation14en_US
dc.identifier.citation6en_US
dc.identifier.issn1528-7483
dc.identifier.urihttps://libjncir.jncasr.ac.in/xmlui/10572/2563-
dc.descriptionRestricted Accessen_US
dc.description.abstractHydroxyapatite (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.en_US
dc.description.uri1528-7505en_US
dc.description.urihttp://dx.doi.org/10.1021/cg5004269en_US
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.rights@American Chemical Society, 2014en_US
dc.subjectChemistryen_US
dc.subjectCrystallographyen_US
dc.subjectMaterials Scienceen_US
dc.subjectTibial Cortical Boneen_US
dc.subjectAb-Initioen_US
dc.subjectComputer-Simulationen_US
dc.subjectSingle-Crystalen_US
dc.subjectApatitesen_US
dc.subjectNanoindentationen_US
dc.subjectSpectroscopyen_US
dc.subjectTransitionen_US
dc.subjectMetalen_US
dc.subjectRefinementen_US
dc.titleFirst-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatiteen_US
dc.typeArticleen_US
Appears in Collections:Research Articles (Umesh V. Waghmare)

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