Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite–titanium biocomposite: A first-principles study; Computational Materials Science; Vol. 159
| Parent link: | Computational Materials Science Vol. 159.— 2019.— [P. 228–234] |
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| Collectivité auteur: | |
| Autres auteurs: | , , , , |
| Résumé: | Title screen In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52?J?m-2, which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two TiO and three CaO bonds are formed for a-Si-HAP/a-TiO2 and one TiO and three CaO bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. Режим доступа: по договору с организацией-держателем ресурса |
| Langue: | anglais |
| Publié: |
2019
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| Sujets: | |
| Accès en ligne: | https://doi.org/10.1016/j.commatsci.2018.12.026 |
| Format: | Électronique Chapitre de livre |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=659737 |
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| 200 | 1 | |a Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite–titanium biocomposite: A first-principles study |f I. Yu. Grubova [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 99 tit.] | ||
| 330 | |a In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52?J?m-2, which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two TiO and three CaO bonds are formed for a-Si-HAP/a-TiO2 and one TiO and three CaO bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | |t Computational Materials Science | ||
| 463 | |t Vol. 159 |v [P. 228–234] |d 2019 | ||
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| 610 | 1 | |a компьютерное моделирование | |
| 610 | 1 | |a интерфейс | |
| 610 | 1 | |a теория функционала плотности | |
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| 701 | 1 | |a Grubova |b I. Yu. |c physicist |c engineer-researcher of Tomsk Polytechnic Universit |f 1989- |g Irina Yurievna |3 (RuTPU)RU\TPU\pers\32674 |9 16573 | |
| 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 | |
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| 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 | |
| 701 | 1 | |a Neyts |b E. C. |g Erik | |
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