New model for the hydroxyapatite-octacalcium phosphate interface
Identifieur interne : 001783 ( Main/Exploration ); précédent : 001782; suivant : 001784New model for the hydroxyapatite-octacalcium phosphate interface
Auteurs : M. E. Fernandez [Mexique] ; C. Zorrilla-Cangas [Mexique] ; R. Garcia-Garcia [Mexique] ; J. A. Ascencioc [Mexique] ; J. Reyes-Gasga [Mexique]Source :
- Acta crystallographica. Section B, Structural science [ 0108-7681 ] ; 2003.
Descripteurs français
- Pascal (Inist)
- Biomatériau, Apatite hydroxylée, Calcium Hydroxyphosphate, Interface solide solide, Calcium phosphate, Structure interface, Modèle structure, Simulation ordinateur, Méthode fonctionnelle densité, Approximation densité locale, Autocohérence, Distribution charge électronique, Epitaxie, Dislocation interfaciale, 6835C, Ca O P, Ca H O P.
- Wicri :
- topic : Biomatériau.
English descriptors
- KwdEn :
- Biomedical materials, Calcium Hydroxides phosphates, Calcium phosphates, Computerized simulation, Density functional method, Electron charge distribution, Epitaxy, Hydroxyapatite, Interface structure, Local density approximation, Misfit dislocations, Self consistency, Solid-solid interfaces, Structural models.
Abstract
Some experimental results have indicated that hydroxyapatite (HA) and octacalcium phosphate (OCP) can form an epitaxic interface. Subsequently the OCP-HA interface has become of great biological interest in the context of mineralized tissue formation. In this work a new OCP-HA interface model based on Brown's proposed configuration [Brown (1962), Nature. 197, 1048-1050] and using the minimum interface free-energy optimization is presented. This new model is formed by half a unit cell of HA and one unit cell of OCR as in Brown's model, but in our case [12¯10] of HA is 'glued'with [010] of OCP. Therefore, the relationship found was: [0001¯]HA parallel to [001]OCP and [12¯10]HA parallel to [010]OCP. Self-consistent field methods were used for the analysis of Brown's model and ours. It is shown that the atoms in our model have similar environments as in the HA and OCP unit cells and that, as a result of the differences between HA and OCP unit-cell parameters, this interface presents misfit-dislocation-like features. High-resolution transmission electron microscopy (HREM) simulated images for the new interface model have been included and, when they are compared with the experimental ones, the similarity is quite good.
Affiliations:
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E." last="Fernandez">M. E. Fernandez</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Instituo Nacional de Investigaciones Nucleares, km 36.5 Carretera México-Toluca, Ocoyoacac Edo. de México 52045</s1><s3>MEX</s3><sZ>1 aut.</sZ></inist:fA14><country>Mexique</country><wicri:noRegion>Instituo Nacional de Investigaciones Nucleares, km 36.5 Carretera México-Toluca, Ocoyoacac Edo. de México 52045</wicri:noRegion></affiliation></author><author><name sortKey="Zorrilla Cangas, C" sort="Zorrilla Cangas, C" uniqKey="Zorrilla Cangas C" first="C." last="Zorrilla-Cangas">C. Zorrilla-Cangas</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Instituo de Fisica, UNAM, Circuito de la Investigation Cientifica s/n, Cd Universitaria, Coyoacan 04510 México del Petroleo, Programa de Investigacion y Desarrolo de Ductos, Eje Central Lazaro Cardenas No. 152 Col San Bartolo</s1><s2>CP 07730 México DF</s2><s3>MEX</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Mexique</country><wicri:noRegion>CP 07730 México DF</wicri:noRegion></affiliation></author><author><name sortKey="Garcia Garcia, R" sort="Garcia Garcia, R" uniqKey="Garcia Garcia R" first="R." last="Garcia-Garcia">R. Garcia-Garcia</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Instituo de Fisica, UNAM, Circuito de la Investigation Cientifica s/n, Cd Universitaria, Coyoacan 04510 México del Petroleo, Programa de Investigacion y Desarrolo de Ductos, Eje Central Lazaro Cardenas No. 152 Col San Bartolo</s1><s2>CP 07730 México DF</s2><s3>MEX</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Mexique</country><wicri:noRegion>CP 07730 México DF</wicri:noRegion></affiliation></author><author><name sortKey="Ascencioc, J A" sort="Ascencioc, J A" uniqKey="Ascencioc J" first="J. A." last="Ascencioc">J. A. Ascencioc</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Instituto Mexicano del Petróleo, Programa de Investigación y Desarrollo de Ductos, Eje Central Lazaro Cardenas No. 152 Col San Bartolo Atepehuacan</s1><s2>CP 07730 México DF</s2><s3>MEX</s3><sZ>4 aut.</sZ></inist:fA14><country>Mexique</country><wicri:noRegion>CP 07730 México DF</wicri:noRegion></affiliation></author><author><name sortKey="Reyes Gasga, J" sort="Reyes Gasga, J" uniqKey="Reyes Gasga J" first="J." last="Reyes-Gasga">J. Reyes-Gasga</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Instituo de Fisica, UNAM, Circuito de la Investigation Cientifica s/n, Cd Universitaria, Coyoacan 04510 México del Petroleo, Programa de Investigacion y Desarrolo de Ductos, Eje Central Lazaro Cardenas No. 152 Col San Bartolo</s1><s2>CP 07730 México DF</s2><s3>MEX</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Mexique</country><wicri:noRegion>CP 07730 México DF</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Acta crystallographica. Section B, Structural science</title><title level="j" type="abbreviated">Acta crystallogr., Sect. B Struct. sci.</title><idno type="ISSN">0108-7681</idno><imprint><date when="2003">2003</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Acta crystallographica. Section B, Structural science</title><title level="j" type="abbreviated">Acta crystallogr., Sect. B Struct. sci.</title><idno type="ISSN">0108-7681</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Biomedical materials</term><term>Calcium Hydroxides phosphates</term><term>Calcium phosphates</term><term>Computerized simulation</term><term>Density functional method</term><term>Electron charge distribution</term><term>Epitaxy</term><term>Hydroxyapatite</term><term>Interface structure</term><term>Local density approximation</term><term>Misfit dislocations</term><term>Self consistency</term><term>Solid-solid interfaces</term><term>Structural models</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Biomatériau</term><term>Apatite hydroxylée</term><term>Calcium Hydroxyphosphate</term><term>Interface solide solide</term><term>Calcium phosphate</term><term>Structure interface</term><term>Modèle structure</term><term>Simulation ordinateur</term><term>Méthode fonctionnelle densité</term><term>Approximation densité locale</term><term>Autocohérence</term><term>Distribution charge électronique</term><term>Epitaxie</term><term>Dislocation interfaciale</term><term>6835C</term><term>Ca O P</term><term>Ca H O P</term></keywords><keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Biomatériau</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Some experimental results have indicated that hydroxyapatite (HA) and octacalcium phosphate (OCP) can form an epitaxic interface. Subsequently the OCP-HA interface has become of great biological interest in the context of mineralized tissue formation. In this work a new OCP-HA interface model based on Brown's proposed configuration [Brown (1962), Nature. 197, 1048-1050] and using the minimum interface free-energy optimization is presented. This new model is formed by half a unit cell of HA and one unit cell of OCR as in Brown's model, but in our case [12¯10] of HA is 'glued'with [010] of OCP. Therefore, the relationship found was: [0001¯]<sub>HA</sub> parallel to [001]<sub>OCP</sub> and [12¯10]<sub>HA</sub> parallel to [010]<sub>OCP</sub>. Self-consistent field methods were used for the analysis of Brown's model and ours. It is shown that the atoms in our model have similar environments as in the HA and OCP unit cells and that, as a result of the differences between HA and OCP unit-cell parameters, this interface presents misfit-dislocation-like features. High-resolution transmission electron microscopy (HREM) simulated images for the new interface model have been included and, when they are compared with the experimental ones, the similarity is quite good.</div></front></TEI><affiliations><list><country><li>Mexique</li></country></list><tree><country name="Mexique"><noRegion><name sortKey="Fernandez, M E" sort="Fernandez, M E" uniqKey="Fernandez M" first="M. E." last="Fernandez">M. E. Fernandez</name></noRegion><name sortKey="Ascencioc, J A" sort="Ascencioc, J A" uniqKey="Ascencioc J" first="J. A." last="Ascencioc">J. A. Ascencioc</name><name sortKey="Garcia Garcia, R" sort="Garcia Garcia, R" uniqKey="Garcia Garcia R" first="R." last="Garcia-Garcia">R. Garcia-Garcia</name><name sortKey="Reyes Gasga, J" sort="Reyes Gasga, J" uniqKey="Reyes Gasga J" first="J." last="Reyes-Gasga">J. Reyes-Gasga</name><name sortKey="Zorrilla Cangas, C" sort="Zorrilla Cangas, C" uniqKey="Zorrilla Cangas C" first="C." last="Zorrilla-Cangas">C. Zorrilla-Cangas</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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