Density Functional Theory Study of Interface Interactions in Hydroxyapatite/Rutile Composites for Biomedical Applications; Journal of Physical Chemistry C; Vol. 121, iss. 29
| Parent link: | Journal of Physical Chemistry C Vol. 121, iss. 29.— 2017.— [P. 15687–15695] |
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| Autor corporatiu: | |
| Altres autors: | , , , , , |
| Sumari: | Title screen To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO2), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO2, and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO2. Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO2(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO2(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO2(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO2(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO2(aTiO2) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO2interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. Режим доступа: по договору с организацией-держателем ресурса |
| Idioma: | anglès |
| Publicat: |
2017
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| Matèries: | |
| Accés en línia: | http://dx.doi.org/10.1021/acs.jpcc.7b02926 |
| Format: | Electrònic Capítol de llibre |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=655776 |
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| 200 | 1 | |a Density Functional Theory Study of Interface Interactions in Hydroxyapatite/Rutile Composites for Biomedical Applications |f R. V. Tsyshevsky [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: p. 15693-15695 (78 tit.)] | ||
| 330 | |a To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO2), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO2, and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO2. Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO2(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO2(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO2(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO2(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO2(aTiO2) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO2interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Journal of Physical Chemistry C | ||
| 463 | |t Vol. 121, iss. 29 |v [P. 15687–15695] |d 2017 | ||
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| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a гидроксиапатиты | |
| 610 | 1 | |a рутил | |
| 610 | 1 | |a биомедицина | |
| 610 | 1 | |a теория функционала плотности | |
| 610 | 1 | |a межфазное взаимодействие | |
| 610 | 1 | |a адгезия | |
| 701 | 1 | |a Tsyshevsky |b R. V. |g Roman | |
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| 701 | 1 | |a Surmeneva |b M. A. |c specialist in the field of material science |c engineer-researcher of Tomsk Polytechnic University, Associate Scientist |f 1984- |g Maria Alexandrovna |3 (RuTPU)RU\TPU\pers\31894 |9 15966 | |
| 701 | 1 | |a Huygh |b S. |g Stijn | |
| 701 | 1 | |a Surmenev |b R. A. |c physicist |c Associate Professor of Tomsk Polytechnic University, Senior researcher, Candidate of physical and mathematical sciences |f 1982- |g Roman Anatolievich |3 (RuTPU)RU\TPU\pers\31885 |9 15957 | |
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