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First-Principles Computational Study of the Modification Mechanism of Graphene/Graphene Oxide on Hydroxyapatite

Materials, 2022-12, Vol.15 (23), p.8652 [Peer Reviewed Journal]

COPYRIGHT 2022 MDPI AG ;2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;2022 by the authors. 2022 ;ISSN: 1996-1944 ;EISSN: 1996-1944 ;DOI: 10.3390/ma15238652 ;PMID: 36500150

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  • Title:
    First-Principles Computational Study of the Modification Mechanism of Graphene/Graphene Oxide on Hydroxyapatite
  • Author: Wang, Yanqing ; Xie, Minghui ; Zhou, Zheng ; Junaid, Muhammad ; Zong, Weilin ; Du, Shengyang
  • Subjects: Adhesion ; Analysis ; Bonding ; Carbon ; Charge density ; Charge transfer ; Chemical bonds ; composite material system ; Composite materials ; Crystal structure ; Crystals ; Density of states ; differential charge density ; Electrical equipment and supplies ; Electrical machinery ; Energy ; Fire resistance ; First principles ; first-principles calculation ; Fractures ; Graphene ; Hydroxyapatite ; Insulation ; Mathematical analysis ; Mechanical properties ; mechanical property ; Modulus of elasticity ; Organic chemicals ; Plasma sintering ; Structure
  • Is Part Of: Materials, 2022-12, Vol.15 (23), p.8652
  • Description: Due to its unique crystal structure and nano-properties, hydroxyapatite (HA) has become an important inorganic material with broad development prospects in electrical materials, for fire resistance and insulation, and in bone repair. However, its application is limited to some extent because of its low strength, brittleness and other shortcomings. Graphene (G) and its derivative graphene oxide (GO) are well known for their excellent mechanical properties, and are widely used to modify HA by domestic and foreign scholars, who expect to achieve better reinforcement and toughening effects. However, the enhancement mechanism has not been made clear. Accordingly, in this study, G and GO were selected to modify HA using the first-principles calculation method to explore the theory of interfacial bonding of composites and explain the microscopic mechanism of interfacial bonding. First-principles calculation is a powerful tool used to solve experimental and theoretical problems and predict the structure and properties of new materials with precise control at the atomic level. Therefore, the bonding behaviors of hydroxyapatite (100), (110) and (111) crystal planes with G or GO were comprehensively and systematically studied using first-principles calculation; this included analyses of the density of states and differential charge density, and calculations of interfacial adhesion work and elastic moduli. Compared to HA (100) and (111) crystal planes, HA (110) had the best bonding performance with G and with GO, as revealed by the calculation results. The composite material systems of HA (110)/G and HA (110)/GO had the smallest density of states at the Fermi level, the largest charge transfers of Ca atoms, the largest interfacial adhesion work and the most outstanding elastic moduli. These results provide a theoretical basis for the modification of HA to a certain extent, and are beneficial to the expansion of the scope of its application.
  • Publisher: Switzerland: MDPI AG
  • Language: English
  • Identifier: ISSN: 1996-1944
    EISSN: 1996-1944
    DOI: 10.3390/ma15238652
    PMID: 36500150
  • Source: GFMER Free Medical Journals
    PubMed Central
    ROAD: Directory of Open Access Scholarly Resources
    ProQuest Central
    DOAJ Directory of Open Access Journals
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