Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation

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	Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation
	J. P.; Dai Sun, J. H.; Song, Y.; Wang, Y.; Yang, R.
	2014
发表期刊	Acs Applied Materials & Interfaces
ISSN	1944-8244
卷号	6 期号:23 页码:20738-20751
摘要	A basic understanding of the affinity between the hydroxyapatite (HA) and alpha-Ti surfaces is obtained through electronic structure calculations by first-principles method. The surface energies of HA(0001), HA (01 (1) over bar0), HA (10 (1) over bar1), and Ti(0001) surfaces have been calculated. The HA(0001) presents the most thermodynamically stable of HA. The HA/Ti interfaces were constructed by two kinds of interface models, the single interface (denoted as SI) and the double-interface (denoted as DI). Two methods, the full relaxation and the UBER, were applied to determine the interfacial separation and the atomic arrangement in the interfacial zone. The works of adhesion of interfaces with various stoichiometric HA surfaces were evaluated. For the HA(0001)/Ti(0001) interfaces, the work of adhesion is strongly dependent on the chemical environment of the HA surface. The values are -2.33, -1.52, and -0.80 J/m2 for the none-, single-, and double-Ca terminated HA/Ti interfaces, respectively. The influence of atomic relaxation on the work of adhesion and interface separation is discussed. Full relaxation results include -1.99 J/m2 work of adhesion and 0.220 nm separation between HA and Ti for the DI of 1-Ca-HA/Ti interface, while they are -1.14 J/m(2) and 0.235 nm by partial relaxation. Analysis of electronic structure reveals that charge transfer between HA and Ti slabs occurs during the formation of the HA/Ti interface. The transfer generates the Ti-O or Ti-Ca bonds across the interface and drives the HA/Ti interface system to metallic characteristic. The energetically favorable interfaces are formed when the outmost layer of HA comprises more O atoms at the interface.
部门归属	[sun, jin p. ; dai, jianhong ; song, yan] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [wang, you] harbin inst technol, sch mat sci & engn, harbin 150001, peoples r china. [yang, rui] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 west wenhua rd, weihai 264209, peoples r china. ; sy@hitwh.edu.cn
关键词	Hydroxyapatite Ha/ti Interface Work Of Adhesion First-principles Density-functional Theory Aligned Crystal Domains Molecular-dynamics Ab-initio 01(1)Over-bar0 Surfaces Doped Hydroxyapatite 1st Principles Coatings Energy Adsorption
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73922
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. P.,Dai Sun, J. H.,Song, Y.,et al. Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation[J]. Acs Applied Materials & Interfaces,2014,6(23):20738-20751.
APA	J. P.,Dai Sun, J. H.,Song, Y.,Wang, Y.,&Yang, R..(2014).Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation.Acs Applied Materials & Interfaces,6(23),20738-20751.
MLA	J. P.,et al."Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation".Acs Applied Materials & Interfaces 6.23(2014):20738-20751.