Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite–titanium biocomposite: a firstprinciples study; RSC Advances; Vol. 10, iss. 62

Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite–titanium biocomposite: a firstprinciples study; RSC Advances; Vol. 10, iss. 62

গ্রন্থ-পঞ্জীর বিবরন
Parent link:RSC Advances
Vol. 10, iss. 62.— 2020.— [P. 37800-37805]
সংস্থা লেখক: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
অন্যান্য লেখক: Grubova I. Yu. Irina Yurievna, Surmeneva M. A. Maria Alexandrovna, Surmenev R. A. Roman Anatolievich, Neyts E. C. Erik
সংক্ষিপ্ত: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
ভাষা:ইংরেজি
প্রকাশিত: 2020
বিষয়গুলি:
электронный ресурс
труды учёных ТПУ
гидроксиапатиты
дисперсия
покрытия
অনলাইন ব্যবহার করুন:https://doi.org/10.1039/D0RA06006B
বিন্যাস: বৈদ্যুতিক গ্রন্থের অধ্যায়
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=662990

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