Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite–titanium biocomposite: a firstprinciples study

Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite–titanium biocomposite: a firstprinciples study

Dettagli Bibliografici
Parent link:RSC Advances
Vol. 10, iss. 62.— 2020.— [P. 37800-37805]
Ente Autore: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
Altri autori: Grubova I. Yu. Irina Yurievna, Surmeneva M. A. Maria Alexandrovna, Surmenev R. A. Roman Anatolievich, Neyts E. C. Erik
Riassunto:Title screen
Hydroxyapatite (HAP) is frequently used as biocompatible coating on Ti-based implants. In this context, the HAP-Ti adhesion is of crucial importance. Here, we report ab initio calculations to investigate the influence of Si incorporation into the amorphous calcium-phosphate (a-HAP) structure on the interfacial bonding mechanism between the a-HAP coating and an amorphous titanium dioxide (a-TiO2) substrate, contrasting two different density functionals: PBE-GGA, and DFT-D3, which are capable of describing the influence of the van der Waals (vdW) interactions. In particular, we discuss the effect of dispersion on the work of adhesion (Wad), equilibrium geometries, and charge density difference (CDD). We find that replacement of P by Si in a-HAP (a-Si-HAP) with the creation of OH vacancies as charge compensation results in a significant increase in the bond strength between the coating and substrate in the case of using the PBE-GGA functional. However, including the vdW interactions shows that these forces considerably contribute to the Wad. We show that the difference (Wad ? Wad(vdW)) is on average more than 1.1 J m?2 and 0.5 J m?2 for a-HAP/a-TiO2 and a-Si-HAP/a-TiO2, respectively. These results reveal that including vdW interactions is essential for accurately describing the chemical bonding at the a-HAP/a-TiO2 interface.
Режим доступа: по договору с организацией-держателем ресурса
Lingua:inglese
Pubblicazione: 2020
Soggetti:
электронный ресурс
труды учёных ТПУ
гидроксиапатиты
дисперсия
покрытия
Accesso online:https://doi.org/10.1039/D0RA06006B
Natura: Elettronico Capitolo di libro
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=662990

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