Startseite Crystallographic properties of the calcium phosphate mineral, brushite, by means of First Principles calculations
Artikel
Lizenziert
Nicht lizenziert Erfordert eine Authentifizierung

Crystallographic properties of the calcium phosphate mineral, brushite, by means of First Principles calculations

  • C. Ignacio Sainz-Díaz EMAIL logo , Ana Villacampa und Fermín Otálora
Veröffentlicht/Copyright: 28. März 2015
Veröffentlichen auch Sie bei De Gruyter Brill
Informationen für Autor*innen
American Mineralogist
Aus der Zeitschrift American Mineralogist Band 89 Heft 2-3

Abstract

A crystalline form of hydrated calcium phosphate, brushite (CaHPO4⋅2H2O), has been studied by means of total energy First Principles calculations based on the Density Functional Theory (DFT) approximation. The experimental crystal lattice parameters of this mineral have been reproduced with good agreement. The powder X-ray diffraction pattern simulated from the calculated crystal structure is similar to the experimental one. The intermolecular interactions within the crystal, electrostatic and hydrogen bond interactions, have been reproduced. The calculated crystal structure reproduces the atomic distribution along the (010) surface observed by high resolution scanning force microscope (SFM). The optimized crystal structure describes the different interatomic interactions along the [101], [201], and [001] directions on the (010) plane. Quantum-mechanical calculations of the energy of these surfaces confirm the experimental behavior, justifying the different crystal growth rates of these directions found experimentally.

Received: 2003-1-29
Accepted: 2003-7-7
Published Online: 2015-3-28
Published in Print: 2004-2-1

© 2015 by Walter de Gruyter Berlin/Boston

Artikel in diesem Heft

  1. Composition and I4/m-P42/n phase transition in scapolite solid solutions
  2. Synthesis and characterization of K2Ca5(SO4)6·H2O, the equivalent of görgeyite, a rare evaporite mineral
  3. Phase relations in the system Fe-FeSi at 21 GPa
  4. The speciation of dissolved H2O in dacitic melt
  5. Nucleation and growth kinetics of the α-β transformation in Mg2SiO4determined by in situ synchrotron powder X-ray diffraction
  6. Experimental determination of siderite stability and application to Martian Meteorite ALH84001
  7. Determination of the molar absorption coefficient for the infrared absorption band of CO2in rhyolitic glasses
  8. Crystallographic properties of the calcium phosphate mineral, brushite, by means of First Principles calculations
  9. The crystal structure of jonesite, Ba2(K,Na)[Ti2(Si5Al)O18(H2O)](H2O)n: A first example of titanosilicate with porous double layers
  10. Crystal-chemistry of talc: A near infrared (NIR) spectroscopy study
  11. Synthesis of beryllian sapphirine in the system MgO-BeO-Al2O3-SiO2-H2O and comparison with naturally occurring beryllian sapphirine and khmaralite, Part 2: A chemographic study of Be content as a function of P, T, assemblage and FeMg–1exchange
  12. Spriggite, Pb3[(UO2)6O8(OH)2](H2O)3, a new mineral with β-U3O8–type sheets: Description and crystal structure
  13. Sieve-textured plagioclase in dacitic magma: Interference imaging results
  14. Single crystal raman spectroscopy of cerussite
  15. Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements
  16. The structure of metahohmannite, Fe3+2[O(SO4)2]⋅4H2O, by in situ synchrotron powder diffraction
  17. High-pressure synchrotron X-ray diffraction study of spessartine and uvarovite: A comparison between different equation of state models
  18. Quantum calculations of the electronic structure and NMR quadrupolar interaction parameters for tugtupite
  19. Identification of pyrite valence band contributions using synchrotron-excited X-ray photoelectron spectroscopy
  20. Micro-Raman studies of gypsum in the temperature range between 9 K and 373 K
  21. A new rare earth disilicate (REE2Si2O7; REE = Dy, Tm, Lu; type-L): Evidence for nonquenchable 10 GPa polymorph with silicon in fivefold trigonal bipyramidal coordination?
  22. Structural variations in the brownmillerite series Ca2(Fe2–xAlx)O5: Single-crystal X-ray diffraction at 25 °C and high-temperature X-ray powder diffraction (25 °C ≤ T ≤ 1000 °C)
  23. Peculiarity and defect structure of the natural and synthetic zeolite mordenite: A single-crystal X-ray study
  24. Model independent phase equilibrium constraints on the ferrosilite activity in the binary Fe-Mg orthopyroxene solid solution
  25. Microstructural study of synthetic sintered diamond and comparison with carbonado, a natural polycrystalline diamond
  26. Structural and chemical response to varying [4]B content in zoned Fe-bearing olenite from Koralpe, Austria
  27. A new dense silica polymorph: A possible link between tetrahedrally and octahedrally coordinated silica
  28. Epitaxial relationships of clinopyroxene-hosted magnetite determined using electron backscatter diffraction (EBSD) technique
https://doi.org/10.2138/am-2004-2-308

Artikel in diesem Heft

  1. Composition and I4/m-P42/n phase transition in scapolite solid solutions
  2. Synthesis and characterization of K2Ca5(SO4)6·H2O, the equivalent of görgeyite, a rare evaporite mineral
  3. Phase relations in the system Fe-FeSi at 21 GPa
  4. The speciation of dissolved H2O in dacitic melt
  5. Nucleation and growth kinetics of the α-β transformation in Mg2SiO4determined by in situ synchrotron powder X-ray diffraction
  6. Experimental determination of siderite stability and application to Martian Meteorite ALH84001
  7. Determination of the molar absorption coefficient for the infrared absorption band of CO2in rhyolitic glasses
  8. Crystallographic properties of the calcium phosphate mineral, brushite, by means of First Principles calculations
  9. The crystal structure of jonesite, Ba2(K,Na)[Ti2(Si5Al)O18(H2O)](H2O)n: A first example of titanosilicate with porous double layers
  10. Crystal-chemistry of talc: A near infrared (NIR) spectroscopy study
  11. Synthesis of beryllian sapphirine in the system MgO-BeO-Al2O3-SiO2-H2O and comparison with naturally occurring beryllian sapphirine and khmaralite, Part 2: A chemographic study of Be content as a function of P, T, assemblage and FeMg–1exchange
  12. Spriggite, Pb3[(UO2)6O8(OH)2](H2O)3, a new mineral with β-U3O8–type sheets: Description and crystal structure
  13. Sieve-textured plagioclase in dacitic magma: Interference imaging results
  14. Single crystal raman spectroscopy of cerussite
  15. Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements
  16. The structure of metahohmannite, Fe3+2[O(SO4)2]⋅4H2O, by in situ synchrotron powder diffraction
  17. High-pressure synchrotron X-ray diffraction study of spessartine and uvarovite: A comparison between different equation of state models
  18. Quantum calculations of the electronic structure and NMR quadrupolar interaction parameters for tugtupite
  19. Identification of pyrite valence band contributions using synchrotron-excited X-ray photoelectron spectroscopy
  20. Micro-Raman studies of gypsum in the temperature range between 9 K and 373 K
  21. A new rare earth disilicate (REE2Si2O7; REE = Dy, Tm, Lu; type-L): Evidence for nonquenchable 10 GPa polymorph with silicon in fivefold trigonal bipyramidal coordination?
  22. Structural variations in the brownmillerite series Ca2(Fe2–xAlx)O5: Single-crystal X-ray diffraction at 25 °C and high-temperature X-ray powder diffraction (25 °C ≤ T ≤ 1000 °C)
  23. Peculiarity and defect structure of the natural and synthetic zeolite mordenite: A single-crystal X-ray study
  24. Model independent phase equilibrium constraints on the ferrosilite activity in the binary Fe-Mg orthopyroxene solid solution
  25. Microstructural study of synthetic sintered diamond and comparison with carbonado, a natural polycrystalline diamond
  26. Structural and chemical response to varying [4]B content in zoned Fe-bearing olenite from Koralpe, Austria
  27. A new dense silica polymorph: A possible link between tetrahedrally and octahedrally coordinated silica
  28. Epitaxial relationships of clinopyroxene-hosted magnetite determined using electron backscatter diffraction (EBSD) technique
Jetzt anmelden und 20% sparen
Institutioneller Zugang
Wie funktioniert Authentifizierung?
Haben Sie eine Idee, wie wir unsere Website verbessern können?
Bitte schreiben Sie uns.
© 2025 De Gruyter Brill
Heruntergeladen am 8.9.2025 von https://www.degruyterbrill.com/document/doi/10.2138/am-2004-2-308/html
Button zum nach oben scrollen