Mechanical properties, electronic structure and bonding of α-and β-tricalcium phosphates with surface characterization

Acta Biomaterialia

Volumn 6, Issue 9, 2010, Pages 3763-3771

  Liang, L ^a   Rulis, P ^a   Ching, W Y ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

Author keywords

Elastic constants; Electronic structure; Mechanical properties; Surface models; and tricalcium phosphate

Indexed keywords

CALCULATIONS; CHARGE TRANSFER; CRYSTAL ATOMIC STRUCTURE; DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELASTIC MODULI; ENERGY GAP; QUANTUM CHEMISTRY; SINGLE CRYSTALS; STRUCTURAL PROPERTIES; TRANSMISSION CONTROL PROTOCOL;

AB INITIO; DENSITY-FUNCTIONAL METHODS; ELECTRONIC BONDING; ELECTRONIC.STRUCTURE; PHOSPHATE CRYSTALS; SURFACE CHARACTERIZATION; SURFACE MODELING; TRI-CALCIUM PHOSPHATES; VIENNA AB-INITIO SIMULATION PACKAGES; Α-AND Β-TRICALCIUM PHOSPHATE;

ELECTRONIC STRUCTURE;

ALPHA TRICALCIUM PHOSPHATE; CALCIUM PHOSPHATE; UNCLASSIFIED DRUG; ALPHA-TRICALCIUM PHOSPHATE; BETA-TRICALCIUM PHOSPHATE; CALCIUM; HYDROXYAPATITE; PHOSPHATE;

ARTICLE; BIOMECHANICS; CHEMICAL BINDING; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CONTROLLED STUDY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GEOMETRY; PRIORITY JOURNAL; SURFACE PROPERTY; CHEMICAL MODEL; CHEMISTRY; ELASTICITY; ELECTRON; MECHANICS; STATIC ELECTRICITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CALCIUM; CALCIUM PHOSPHATES; CRYSTALLOGRAPHY, X-RAY; DURAPATITE; ELASTICITY; ELECTRONS; MECHANICAL PHENOMENA; MODELS, CHEMICAL; PHOSPHATES; STATIC ELECTRICITY; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 77956726321     PISSN: 17427061     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actbio.2010.03.033     Document Type: Article

References (49)

1. ® in human bones. Biomaterials 2006;27:1542.
2. Ratner BD, Bryant S. Biomateirals: where we have been and where we are going. Annu Rev Biomed Eng 2004;6:41.
3. Dorozhkin SV. Calcium orthophosphate-based biocomposites and hybrid biomaterials. J Mater Sci 2009;44:2343.
4. 2. Acta Crystallogr B Struct Crystallogr Cryst Chem 1977; B33:1325.
5. 2. J Solid State Chem 1974;10:232.
6. Brown WE, Chow LC. A new calcium phosphate water setting cement. In: Brown PW, editor. Cements research progress. Westerville, OH: American Ceramic Society; 1986.
7. Wei X, Akinc M. Crystal structure analysis of Si-and Zn-coded tricalcium phosphate by neutron powder diffraction. J. Am. Ceram. Soc. 2007;90:2709.
8. 5 glass reinforced hydroxyapatite for biomedical applications. Biomaterials 2000;21:749.
9. Monma H, Kanazawa T. The hydration of a-tricalcium phosphate. Yogio-Kyoki Shi 1976;84:209.
10. Tuck L, Astala R, Reid JW, Sayer M, Stott MJ. Dissolution and re-crystallization processes in multiphase silicon stabilized tricalcium phosphate. J Mater Sci Mater Med 2008;19:917.
11. Vandiver J, Dean D, Patel N, Bonfield W, Ortiz C. Nanoscale variation in surface charge of synthetic hydroxyapatite detected by chemically and spatially specific high-resolution force spectroscopy. Biomaterials 2005;26:271.
12. Pietak AM, Sayer M. Functional atomic force microscopy investigation of osteopontin affinity for silicon stabilized tricalcium phosphate bioceramic surfaces. Biomaterials 2006;27:3.
13. Rulis P, Ouyang L, Ching WY. Electronic structure and bonding in calcium apatite crystals: hydroxyapatite, fluorapatite, chlorapatite, and bromapatite. Phys Rev B Condens Matter Mater Phys 2004;70:155104.
14. Ching WY. Theoretical studies of the electronic properties of ceramic materials. J Am Ceram Soc 1990;73:3135.
15. Rulis P, Yao H, Ouyang L, Ching WY. Electronic structure, bonding, charge distribution, and X-ray absorption spectra of the (001) surfaces of fluorapatite and hydroxyapatite from first principles. Phys Rev B Condens Matter Mater Phys 2007;76:245410.
16. Astala R, Stott MJ. First-principles study of hydroxyapatite surfaces and water adsorption. Phys Rev B Condens Matter Mater Phys 2008;78:075427.
17. Corno M, Busco C, Bolis V, Tosoni S, Ugliengo P. Water adsorption on the stoichiometric (0 0 1) and (0 1 0) surfaces of hydroxyapatite: a periodic B3LYP study. Langmuir 2009;25:2188.
18. Matsunaga K, Kuwabara A. First-principles study of vacancy formation in hydroxyapatite. Phys Rev B Condens Matter Mater Phys 2007;75:014102.
19. Terra J, Jiang M, Ellis DE. Characterization of electronic structure and bonding in hydroxapatite: Zn substitution for Ca. Philos Mag A 2002;82:2357.
20. Ma X, Ellis DE. Initial stages of hydration and Zn substitution/ occupation on hydroxyapatite (0 0 0 1) surfaces. Biomaterials 2008;29:257.
21. Matsunaga K. First-principles study of substitutional magnesium and zinc in hydroxyapatite and octacalcium phosphate. J Chem Phys 2008;128:245101.
22. Terra J, Dourado ER, Eon J-G, Ellis DE, Gonzalez G, Rossi AM. The structure of strontium-doped hydroxyapatite: an experimental and theoretical study. Phys Chem Chem Phys 2009;11:568.
23. Matsunaga K, Murata H. Strontium substitution in bioactive calcium phosphates: a first-principles study. J Phys Chem B 2009;113:3584.
24. Snyders R, Music D, Sigumonrong D, Schelnberger B, Jensen J, Schneider JM. Experimental and ab initio study of the mechanical properties of hydroxyapatite. Appl Phys Lett 2007;90:193902.
25. Ching WY, Rulis P, Misra A. Ab initio elastic properties and tensile strength of crystalline hydroxyapatite. Acta Biomater 2009;5:3067.
26. Yin X, Stott MJ, Rubio A. A-and β-tricalcium phosphate: a density functional study. Phys Rev B Condens Matter Mater Phys 2003;68:205205.
27. Yin X, Stott MJ. Theoretical insights into bone grafting silicon-stabilized α-tricalcium phosphate. J Chem Phys 2005;122:024709.
28. Soler JM, Artacho E, Gale JD, García AJ, Junquera J, Ordejón P, et al. The SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter 2002;14:2745.
29. Artacho E et al. The SIESTA method; developments and applicability. J Phys Condens Matter 2008;20:064208.
30. Yin X, Stott MJ. Surface and adsorption properties of α-tricalcium phosphate. J Chem Phys 2006;124:124701.
31. Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B Condens Matter Mater Phys 1993;47:558.
32. Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter Mater Phys 1996;54:11169.
33. Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 1996;6:15.
34. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996;77:3865.
35. Yao H, Ouyang L, Ching WY. Ab initio calculation of elastic constants of ceramic crystals. J Am Ceram Soc 2007;90:3194.
36. Hill R. The elastic behaviour of a crystalline aggregate. Proc Phys Soc 1952; A65:349.
37. Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev 1965;140: A1133.
38. Buban JP, Matsunaga K, Chen J, Shibata N, Ching WY, Yamamoto T, et al. Grain boundary strengthening in alumina by rare earth impurities. Science 2006;311:212.
39. 4. Phys Rev Lett 2005;95:256103.
40. Mayer I. Charge, bond order and valence in the AB initio SCF theory. Chem Phys Lett 1983;97:270.
41. Mulliken RS. Electronic population analysis on LCAO-MO molecular wave functions I. J Chem Phys 1955;23:1833.
42. Sax M, Zografou C, Telle R, Kalawrytimos G. Properties of sintered apatite ceramics. In: Hausner H, editor. Ceramic processing science and technology, Ceramic transactions, vol. 51; 1995. p. 701.
43. Katz JL, Akers AS, Germiller JA, Obremski SM, Singh S. The elastic properties of apatites and tricalcium phosphates-calcite mixtures. Bioceramics 1989;1:86.
44. Akao M, Aoki H, Kato K, Sato A. Dense polycrystalline β-tricalcium phosphate for prosthetic applications. J Mater Sci 1982;17:343.
45. Jarcho M, Salsbury RL, Thomas MB, Doremus RH. Synthesis and fabrication of β-tricalcium phosphate (whitlockite) ceramics for potential prosthetic applications. J Mater Sci 1979;14:142.
46. Rice RW. Microstructure dependence of mechanical behaviour of ceramics. In: MacCrone RK, editor. Treatise on materials science and technology, vol. 11. New York: Academic Press; 1977.
47. Gilmore RS, Katz JL. Elastic properties of apatites. J Mater Sci 1982;17:1131.
48. Camiré CL, Gbureck U, Hirsiger W, Bohner M. Correlating crystallinity and reactivity in an α-tricalcium phosphate. Biomaterials 2005;26:2787.
49. Kasten P, Luginbühl R, van Griensven M, Barkhausen T, Krettek C, Bohner M, et al. Comparison of human bone marrow stromal cells seeded on calciumdeficient hydroxyapatite, β-tricalcium phosphate and demineralized bone matrix. Biomaterials 2003;24:2593.