A Computational Model of Cd2+ Doped Fluorapatite Ca10(PO4)6F2 Biomaterial by Molecular Dynamics Simulations

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dc.authoridSENTURK DALGIC, SERAP/0000-0003-2541-9214
dc.contributor.authorGuder, Vildan
dc.contributor.authorDalgic, Serap Senturk
dc.date.accessioned2024-06-12T11:15:43Z
dc.date.available2024-06-12T11:15:43Z
dc.date.issued2020
dc.departmentTrakya Üniversitesien_US
dc.description7th International Advances in Applied Physics and Materials Science Congress and Exhibition (APMAS) -- APR 22-26, 2017 -- Fethiye, TURKEYen_US
dc.description.abstractWe have presented a computational model studied with the Cd2+ ions doped hexagonal fluorapatite (FAP), Ca-10(PO4)F-2 by classic molecular dynamics (MD) simulations using the general utility lattice program (GULP). The potential model has included long-range Coulomb interactions, general three-body, Buckingham and spring (core-shell) interatomic potentials. The Cd2+ ions have substituted into the Ca2+ sublattice of FAP. The structure optimization calculations are carried out for each composition of CdxCa10-x(PO4)F-2 (x=1-9) by minimizing the energy of the system. We have predicted lattice parameters, density, bulk modulus and elastic constants of new stoichiometric apatites. The computed results are compared with available experimental data and those obtained by other methods [1]. We have concluded that those interatomic potentials can be applied to Cd2+ ions doped mineral apatites. The developed computing model may provide a useful method in understanding and design of new biomaterials. (C) 2017 Elsevier Ltd. All rights reserved.en_US
dc.description.sponsorshipTrakya University -Turkish Council of Higher Education OYP Programmeen_US
dc.description.sponsorshipThis research was supported by Trakya University -Turkish Council of Higher Education OYP Programme.en_US
dc.identifier.endpage52en_US
dc.identifier.issn2214-7853
dc.identifier.scopus2-s2.0-85096993483en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage44en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24046
dc.identifier.volume32en_US
dc.identifier.wosWOS:000580500100007en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofMaterials Today-Proceedingsen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectStructure Optimizationen_US
dc.subjectElastic Propertiesen_US
dc.subjectLattice Dynamicsen_US
dc.subjectCd+2 Doped Fluorapatiteen_US
dc.subjectCrystal-Structureen_US
dc.subjectApatiteen_US
dc.subjectHydroxyapatiteen_US
dc.subjectConstantsen_US
dc.titleA Computational Model of Cd2+ Doped Fluorapatite Ca10(PO4)6F2 Biomaterial by Molecular Dynamics Simulationsen_US
dc.typeConference Objecten_US

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