Density Functional Theory Study of Interface Interactions in Hydroxyapatite/Rutile Composites for Biomedical Applications

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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/aTiO2 interface 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.

Original languageEnglish
Pages (from-to)15687-15695
Number of pages9
JournalJournal of Physical Chemistry C
Volume121
Issue number29
DOIs
Publication statusPublished - 27 Jul 2017

Fingerprint

Durapatite
Hydroxyapatite
rutile
Density functional theory
density functional theory
composite materials
Composite materials
adhesion
interactions
Adhesion
charge transfer
Charge transfer
energy of formation
Crystalline materials
surface properties
affinity
titanium dioxide
slabs
Oxygen vacancies
Charge density

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this

@article{6bc785d4dc27460483a473c8be13e5ab,
title = "Density Functional Theory Study of Interface Interactions in Hydroxyapatite/Rutile Composites for Biomedical Applications",
abstract = "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/aTiO2 interface 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.",
author = "Grubova, {Irina Yu} and Surmeneva, {Maria A.} and Stijn Huygh and Surmenev, {Roman A.} and Neyts, {Erik C.}",
year = "2017",
month = "7",
day = "27",
doi = "10.1021/acs.jpcc.7b02926",
language = "English",
volume = "121",
pages = "15687--15695",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "29",

}

TY - JOUR

T1 - Density Functional Theory Study of Interface Interactions in Hydroxyapatite/Rutile Composites for Biomedical Applications

AU - Grubova, Irina Yu

AU - Surmeneva, Maria A.

AU - Huygh, Stijn

AU - Surmenev, Roman A.

AU - Neyts, Erik C.

PY - 2017/7/27

Y1 - 2017/7/27

N2 - 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/aTiO2 interface 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.

AB - 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/aTiO2 interface 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.

UR - http://www.scopus.com/inward/record.url?scp=85026532931&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85026532931&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.7b02926

DO - 10.1021/acs.jpcc.7b02926

M3 - Article

VL - 121

SP - 15687

EP - 15695

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 29

ER -