Softening of hydroxyapatite by vacancies: A first principles investigation

IMR OpenIR

	Softening of hydroxyapatite by vacancies: A first principles investigation
	J. P. Sun; Y. Song; G. W. Wen; Y. Wang; R. Yang
	2013
发表期刊	Materials Science & Engineering C-Materials for Biological Applications
ISSN	0928-4931
卷号	33 期号:3 页码:1109-1115
摘要	First-principles plane-wave calculations were performed to investigate the influences of intrinsic vacancy on the stability and elastic properties of hydroxyapatite (HA). Five types of vacancies, i.e. H, O, OH, Ca, and Ca2+ vacancy, were considered. Formation energies were evaluated and compared with experimental measurements. It was shown that HA with a Ca2+ vacancy is the most stable one among the considered systems. Elastic constants were estimated via curves of total energy against strain. Bulk, shear and Young's moduli, and Poisson's ratio are also evaluated to compare with the experimental value. The elastic properties of HA are significantly affected by the vacancy. Vacancy can soften HA via reducing its elastic moduli. The HA with Ca2+ vacancy is the softest one among the considered systems. Electronic structures of HA with vacancy are also analyzed to explain the softening mechanisms. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[sun, j. p. ; song, y. ; wen, g. w.] harbin inst technol weihai, sch mat sci & engn, weihai 264209, peoples r china. [wang, y.] harbin inst technol, sch mat sci & engn, harbin 150001, peoples r china. [yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; song, y (reprint author), harbin inst technol weihai, sch mat sci & engn, 2 west wenhua rd, weihai 264209, peoples r china. ; sy@hitwh.edu.cn
关键词	Elastic Properties Vacancy Hydroxyapatite First-principles Calcium-phosphate Coatings Coated Acetabular Cups Augmented-wave Method Nonstoichiometric Apatite Dynamical Properties Powder Diffraction Elastic Properties Aqueous-solution Bioceramics Crystals
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71481
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. P. Sun,Y. Song,G. W. Wen,et al. Softening of hydroxyapatite by vacancies: A first principles investigation[J]. Materials Science & Engineering C-Materials for Biological Applications,2013,33(3):1109-1115.
APA	J. P. Sun,Y. Song,G. W. Wen,Y. Wang,&R. Yang.(2013).Softening of hydroxyapatite by vacancies: A first principles investigation.Materials Science & Engineering C-Materials for Biological Applications,33(3),1109-1115.
MLA	J. P. Sun,et al."Softening of hydroxyapatite by vacancies: A first principles investigation".Materials Science & Engineering C-Materials for Biological Applications 33.3(2013):1109-1115.