First-principles study of structure, vibrational, and elastic properties of stoichiometric and calcium-deficient hydroxyapatite

Crystal Growth and Design

Volumn 14, Issue 6, 2014, Pages 3131-3141

  Bhat, Soumya S ^a   Waghmare, Umesh V ^b   Ramamurty, Upadrasta ^a,c  

^a INDIAN INSTITUTE OF SCIENCE   (India)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^c KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELASTICITY; HYDROXYAPATITE; STABILITY;

CALCIUM DEFICIENT HYDROXYAPATITE; EXPERIMENTAL CHARACTERIZATION; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HYDROXYAPATITE (HAP); NON-STOICHIOMETRIC; STRESS-INDUCED TRANSFORMATION; STRUCTURAL STABILITIES;

CALCIUM;

EID: 84901926576     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg5004269     Document Type: Article

References (76)

1. Young, R. A.; Brown, W. E. Structures of biological minerals. In Biological Mineralization and Demineralization; Springer: New York, 1982; pp 101-141.
2. Elliott, J. C. Structure and Chemistry of the Apatites and Other Calcium Orthophosphates; Elsevier: Amsterdam, 1994; Vol. 4.
3. Eppell, S. J.; Tong, W.; Katz, J. L.; Kuhn, L.; Glimcher, M. J. Shape and size of isolated bone mineralites measured using atomic force microscopy J. Orthop. Res. 2001, 19 (6) 1027-1034
4. Weiner, S.; Wagner, H. D. The material bone: structure-mechanical function relations Annu. Rev. Mater. Sci. 1998, 28 (1) 271-298
5. Viswanath, B.; Ravishankar, N. Controlled synthesis of plate-shaped hydroxyapatite and implications for the morphology of the apatite phase in bone Biomaterials 2008, 29 (36) 4855-4863
6. Ching, W. Y.; Rulis, P.; Misra, A. Ab initio elastic properties and tensile strength of crystalline hydroxyapatite Acta Biomaterialia 2009, 5 (8) 3067-3075
7. de Leeuw, N. H.; Bowe, J. R.; Rabone, J. A. L. A computational investigation of stoichiometric and calcium-deficient oxy-and hydroxy-apatites Faraday Discuss. 2007, 134, 195-214
8. Katz, J. L.; Ukraincik, K. On the anisotropic elastic properties of hydroxyapatite J. Biomech. 1971, 4 (3) 221-227
9. Menéndez-Proupin, E.; Cervantes-Rodríguez, S.; Osorio-Pulgar, R.; Franco-Cisterna, M.; Camacho-Montes, H.; Fuentes, M. E. Computer simulation of elastic constants of hydroxyapatite and fluorapatite J. Mech. Behav. Biomed. Mater, 2011, 4 (7) 1011-1020
10. Mostafa, N. Y.; Brown, P. W. Computer simulation of stoichiometric hydroxyapatite: structure and substitutions J. Phys. Chem. Solids 2007, 68 (3) 431-437
11. Snyders, R.; Music, D.; Sigumonrong, D.; Schelnberger, B.; Jensen, J.; Schneider, J. M. Experimental and ab initio study of the mechanical properties of hydroxyapatite Appl. Phys. Lett. 2007, 90 (19) 193902-193902
12. Tofail, S. A. M.; Haverty, D.; Cox, F.; Erhart, J.; Hána, P.; Ryzhenko, V. Direct and ultrasonic measurements of macroscopic piezoelectricity in sintered hydroxyapatite J. Appl. Phys. 2009, 105 (6) 064103-064103
13. Viswanath, B.; Raghavan, R.; Ramamurty, U.; Ravishankar, N. Mechanical properties and anisotropy in hydroxyapatite single crystals Scr. Mater. 2007, 57 (4) 361-364
14. Viswanath, B.; Shastry, V. V.; Ramamurty, U.; Ravishankar, N. Effect of calcium deficiency on the mechanical properties of hydroxyapatite crystals Acta Mater. 2010, 58 (14) 4841-4848
15. Sun, J. P.; Song, Y.; Wen, G. W.; Wang, Y.; Yang, R. Softening of hydroxyapatite by vacancies: A first principles investigation Mater. Sci. Eng.: C 2013, 33 (3) 1109-1115
16. Berry, E. E. The structure and composition of some calcium-deficient apatites J. Inorg. Nuclear Chem. 1967, 29 (2) 317-327
17. Berry, E. E. The structure and composition of some calcium-deficient apatites-II J. Inorg. Nuclear Chem. 1967, 29 (7) 1585-1590
18. Calderin, L.; Stott, M. J.; Rubio, A. Electronic and crystallographic structure of apatites Phys. Rev. B 2003, 67 (13) 134106
19. Kühl, G.; Nebergall, W. H. Hydrogenphosphat-und Carbonatapatite Z. Anorg. Allg. Chem. 1963, 324 (5-6) 313-320
20. Miquel, J. L.; Facchini, L.; Legrand, A. P.; Rey, C.; Lemaitre, J. Solid state NMR to study calcium phosphate ceramics Colloids Surfaces 1990, 45, 427-433
21. Posner, A. S. Hydrogen-bonding in calcium-deficient hydroxyapatites Nature 1960, 188, 486-487
22. Posner, A. S.; Perloff, A. Apatites deficient in divalent cations J. Res. Natl. Bur. Stand. 1957, 58, 279
23. Stutman, J. M.; Posner, A. S.; Lippincott, E. R. Hydrogen bonding in the calcium phosphates Nature 1960, 188, 486-487
24. Winand, L.; Dallemagne, M. J. Hydrogen bonding in the calcium phosphates Nature 1962, 193 (4813) 369-370
25. Zahn, D.; Hochrein, O. On the composition and atomic arrangement of calcium-deficient hydroxyapatite: an ab-initio analysis J. Solid State Chem. 2008, 181 (8) 1712-1716
26. Wilson, R. M.; Elliott, J. C.; Dowker, S. E. P.; Rodriguez-Lorenzo, L. M. Rietveld refinements and spectroscopic studies of the structure of Ca-deficient apatite Biomaterials 2005, 26 (11) 1317-1327
27. Matsunaga, K.; Kuwabara, A. First-principles study of vacancy formation in hydroxyapatite Phys. Rev. B 2007, 75 (1) 014102
28. Matsunaga, K. Theoretical investigation of the defect formation mechanism relevant to nonstoichiometry in hydroxyapatite Phys. Rev. B 2008, 77 (10) 104106
29. Fowler, B. O. Infrared studies of apatites. I. Vibrational assignments for calcium, strontium, and barium hydroxyapatites utilizing isotopic substitution Inorg. Chem. 1974, 13 (1) 194-207
30. Rehman, I.; Bonfield, W. Characterization of hydroxyapatite and carbonated apatite by photo acoustic FTIR spectroscopy J. Mater. Sci.: Mater. Med. 1997, 8 (1) 1-4
31. Cusco, R.; Guitian, F.; Aza, S. d.; Artús, L. Differentiation between hydroxyapatite and β-tricalcium phosphate by means of μ-Raman spectroscopy J. Eur. Ceram. Soc. 1998, 18 (9) 1301-1305
32. Markovic, M.; Fowler, B. O.; Tung, M. S. Preparation and comprehensive characterization of a calcium hydroxyapatite reference material J. Res. Natl. Inst. Stand. Technol. 2004, 109 (6) 553-568
33. Calderin, L.; Dunfield, D.; Stott, M. J. Shell-model study of the lattice dynamics of hydroxyapatite Phys. Rev. B 2005, 72 (22) 224304
34. 2 Phys. Chem. Chem. Phys. 2006, 8 (21) 2464-2472
35. Slepko, A.; Demkov, A. A. First-principles study of the biomineral hydroxyapatite Phys. Rev. B 2011, 84 (13) 134108
36. Pedone, A.; Corno, M.; Civalleri, B.; Malavasi, G.; Menziani, M. C.; Segre, U.; Ugliengo, P. An ab initio parameterized interatomic force field for hydroxyapatite J. Mater. Chem. 2007, 17 (20) 2061-2068
37. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21 (39) 395502
38. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 1990, 41 (11) 7892
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77 (18) 3865
40. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13 (12) 5188-5192
41. Astala, R.; Stott, M. J. First-principles study of hydroxyapatite surfaces and water adsorption Phys. Rev. B 2008, 78 (7) 075427
42. Le Page, Y.; Saxe, P. Symmetry-general least-squares extraction of elastic coefficients from ab initio total energy calculations Phys. Rev. B 2001, 63 (17) 174103
43. Le Page, Y.; Saxe, P. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress Phys. Rev. B 2002, 65 (10) 104104
44. Nye, F. Physical Properties of Crystals; Clarendon Press: Oxford, 1964.
45. Voigt, W. Lehrb. Kristallphys.; Teubner, B. G., Ed.; The University of Michigan: Ann Arbor, MI, 1928; Vol. 34.
46. Reuss, A. Calculation of the flow limits of mixed crystals on the basis of the plasticity of monocrystals Z. Angew. Math. Mech. 1929, 9, 49-58
47. Hill, R. The elastic behaviour of a crystalline aggregate Proc. Phys. Soc., Sect. A 1952, 65 (5) 349
48. Chung, D. H.; Buessem, W. R.; Vahldiek, F. W.; Mersol, S. A. Anisotropy in Single Crystal Refractory Compounds; Plenum Press, New York, 1968; p 217.
49. Ranganathan, S. I.; Ostoja-Starzewski, M. Universal elastic anisotropy index Phys. Rev. Lett. 2008, 101 (5) 055504
50. Tromans, D. Elastic anisotropy of hcp metal crystals and polycrystals. Int. J. Res. Rev. Appl. Sci. 2011, 6, (4).
51. Posner, A. S.; Perloff, A.; Diorio, A. F. Refinement of the hydroxyapatite structure Acta Crystallogr. 1958, 11 (4) 308-309
52. Mi, K. A. Y.; Ra, Y. Crystal structure of hydroxyapatite Nature 1964, 204, 1050-1052
53. Rulis, P.; Ouyang, L.; Ching, W. Y. Electronic structure and bonding in calcium apatite crystals: Hydroxyapatite, fluorapatite, chlorapatite, and bromapatite Phys. Rev. B 2004, 70 (15) 155104
54. Zhu, W.; Wu, P. Surface energetics of hydroxyapatite: a DFT study Chem. Phys. Lett. 2004, 396 (1) 38-42
55. Hughes, J. M.; Cameron, M.; Crowley, K. D. Structural variations in natural F, OH, and Cl apatites Am. Mineral. 1989, 74 (7-8) 870-876
56. Xia, H.; Ruoff, A. L.; Vohra, Y. K. Temperature dependence of the ω-bcc phase transition in zirconium metal Phys. Rev. B 1991, 44 (18) 10374
57. Patnaik, M.; Narasimhan, R.; Ramamurty, U. Spherical indentation response of metallic glasses Acta Mater. 2004, 52 (11) 3335-3345
58. Bhat, S. S.; Waghmare, U. V.; Ramamurty, U. Pressure induced structural phase transformation in TiN: A first-principles study J. Appl. Phys. 2013, 113 (13) 133507
59. Young, R. A.; Holcomb, D. W. Variability of hydroxyapatite preparations Calcif. Tissue Int. 1981, 34, S17-32
60. Trautz, O. R. X-ray diffraction of biological and synthetic apatites Ann. N. Y. Acad. Sci. 1955, 60 (5) 696-712
61. Wilson, R. M.; Elliott, J. C.; Dowker, S. E. P. Formate incorporation in the structure of Ca-deficient apatite: Rietveld structure refinement J. Solid State Chem. 2003, 174 (1) 132-140
62. Rosenman, G.; Aronov, D.; Oster, L.; Haddad, J.; Mezinskis, G.; Pavlovska, I.; Chaikina, M.; Karlov, A. Photoluminescence and surface photovoltage spectroscopy studies of hydroxyapatite nano-bio-ceramics J. Lumin. 2007, 122, 936-938
63. 2 J. Mol. Catal. A: Chem. 2011, 338 (1) 18-23
64. Pugh, S. F. Philos. Mag. 1954, 45, 823
65. Saber-Samandari, S.; Gross, K. A. Micromechanical properties of single crystal hydroxyapatite by nanoindentation Acta Biomater. 2009, 5 (6) 2206-2212
66. Hu, Q.-M.; Kádas, K.; Hogmark, S.; Yang, R.; Johansson, B.; Vitos, L. Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory J. Appl. Phys. 2008, 103 (8) 083505
67. Jhi, S.-H.; Ihm, J.; Louie, S. G.; Cohen, M. L. Electronic mechanism of hardness enhancement in transition-metal carbonitrides Nature 1999, 399 (6732) 132-134
68. Jhi, S.-H.; Louie, S. G.; Cohen, M. L.; Ihm, J. Vacancy hardening and softening in transition metal carbides and nitrides Phys. Rev. Lett. 2001, 86 (15) 3348
69. Lucas, M.; Wang, Z. L.; Riedo, E. Combined polarized Raman and atomic force microscopy: In situ study of point defects and mechanical properties in individual ZnO nanobelts Appl. Phys. Lett. 2009, 95 (5) 051904
70. Varughese, S.; Kiran, M.; Solanko, K. A.; Bond, A. D.; Ramamurty, U.; Desiraju, G. R. Interaction anisotropy and shear instability of aspirin polymorphs established by nanoindentation Chem. Sci. 2011, 2 (11) 2236-2242
71. Carnelli, D.; Lucchini, R.; Ponzoni, M.; Contro, R.; Vena, P. Nanoindentation testing and finite element simulations of cortical bone allowing for anisotropic elastic and inelastic mechanical response J. Biomech. 2011, 44 (10) 1852-1858
72. Fan, Z.; Swadener, J.; Rho, J.; Roy, M.; Pharr, G. Anisotropic properties of human tibial cortical bone as measured by nanoindentation J. Orthop. Res. 2002, 20 (4) 806-810
73. Franzoso, G.; Zysset, P. K. Elastic anisotropy of human cortical bone secondary osteons measured by nanoindentation J. Biomech. Eng. 2009, 131 (2) 021001
74. Rho, J. Y.; Currey, J. D.; Zioupos, P.; Pharr, G. M. The anisotropic Young's modulus of equine secondary osteones and interstitial bone determined by nanoindentation J. Exp. Biol. 2001, 204 (10) 1775-1781
75. Rho, J.-Y.; Tsui, T. Y.; Pharr, G. M. Elastic properties of human cortical and trabecular lamellar bone measured by nanoindentation Biomaterials 1997, 18 (20) 1325-1330
76. Swadener, J.; Rho, J. Y.; Pharr, G. Effects of anisotropy on elastic moduli measured by nanoindentation in human tibial cortical bone J. Biomed. Mater. Res. 2001, 57 (1) 108-112