Structure and carbonate orientation of vaterite (caco3)

American Mineralogist

Volumn 94, Issue 2-3, 2009, Pages 380-386

  Wang, Jianwei ^a   Becker, Udo ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Crystal structure; Order disorder; Quantum mechanical calculations; Thermodynamics; Vaterite; Xrd data

Indexed keywords

CALCITE; CALCIUM CARBONATE; CALCULATIONS; CARBONATION; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; HEAT TREATMENT; IONS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; ORDER DISORDER TRANSITIONS; QUANTUM THEORY; THERMODYNAMICS;

DISORDERED STRUCTURES; FIRST-PRINCIPLES CALCULATION; MOLECULAR DYNAMICS SIMULATIONS; ORIENTATIONAL ORDERINGS; PLANE-WAVE PSEUDOPOTENTIAL METHOD; QUANTUM-MECHANICAL CALCULATION; THEORETICAL CALCULATIONS; VATERITE;

CRYSTAL STRUCTURE;

ANNEALING; CALCIUM CARBONATE; EXPERIMENTAL MINERALOGY; ION; MOLECULAR ANALYSIS; NUCLEATION; ORIENTATION; QUANTUM MECHANICS; STABILITY ANALYSIS; THERMODYNAMIC PROPERTY; VATERITE; X-RAY DIFFRACTION;

EID: 67649958296     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2009.2939     Document Type: Article

References (47)

1. 2 user manual. Accelrys Software Inc., San Diego.
2. Allen, M. P. and Tildesley, D. J. (1987) Computer simulation of liquids. Clarendon Press, Oxford.
3. 2 -) vibration in crystalline calcium carbonate. Spectroscopy Letters, 29, 819-825.
4. Ariani, A. P., Wittmann, K. J., and Franco, E. (1993) A comparative study of static bodies in mysid crustaceans: Evolutionary implications of crystallographic characteristics. Biological Bulletin, 185, 393-404.
5. Behrens, G., Kuhn, T. L., Ubic, R., and Heuer, H. A. (1995) Raman spectra of vateritic calcium carbonate. Spectroscopy Letters, 28, 983-995.
6. Blöchl, P. E. (1994) Projector augmented-wave method. Physical Review B, 50, 17953-17979.
7. 3 rare-earth borates. Acta Crystallographica, 20, 283.
8. Champ, S., Dickinson, J. A., Fallon, P. S., Heywood, B. R., and Mascal, M. (2000) Hydrogen-bonded molecular ribbons as templates for the synthesis of modified mineral phases. Angewandte Chemie International Edition, 39, 2716-2719.
9. Cygan, R. T. (2001) Molecular modeling in mineralogy and geochemistry. In R. T. Cygan and J. D. Kubicki, Eds., Molecular Modeling Theory and Applications in the Geosciences, 42, p. 1-35. Reviews in Mineralogy and Geochemistry, Mineralogical Society of America, Chantilly, Virginia.
10. Cygan, R. T., Liang, J.-J., and Kalinichev, A. G. (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 108, 1255-1266.
11. de Leeuw, N. H. and Parker, S. C. (1998) Surface structure and morphology of calcium carbonate polymorphs calcite, aragonite, and vaterite: An atomistic approach. Journal of Physical Chemistry B, 102, 2914-2922.
12. Falini, G., Fermani, S., Gazzano, M., and Ripamonti, A. (1998) Oriented crystallization of vaterite in collagenous matrices. Chemistry: A European Journal, 4, 1048-1052.
13. Falini, G., Fermani, S., Vanzo, S., Miletic, M., and Zaffino, G. (2005) Influence on the formation of aragonite or vaterite by otolith macromolecules. European Journal of Inorganic Chemistry, 2005, 162-167.
14. Gabrielli, C., Jaouhari, R., Joiret, S., and Maurin, G. (2000) In situ Raman spectroscopy applied to electrochemical scaling. Determination of the structure of vaterite. Journal of Raman Spectroscopy, 31, 497-501.
15. Han, Y. S., Hadiko, G., Fuji, M., and Takahashi, M. (2006) Crystallization and transformation of vaterite at controlled pH. Journal of Crystal Growth, 289, 269-274.
16. Heywood, B. R. (1994) Biomineralization: New directions in crystal science. Microscopy Research and Technique, 27, 376-388.
17. Kalinichev, A. G., Wang, J., and Kirkpatrick, R. J. (2001) Structure of carbonate and bicarbonate aqueous solutions: Molecular simulation of ionic hydration and ion pairing. Eleventh Annual V. M. Goldschmidt Conference, abstract number 3293.
18. 3. Acta Crystallographica, 16, 770-772.
19. Kanakis, J., Malkaj, P., Petroheilos, J., and Dalas, E. (2001) The crystallization of calcium carbonate on porcine and human cardiac valves and the antimineralization effect of sodium alginate. Journal of Crystal Growth, 223, 557-564.
20. Koneshan, S., Rasaiah, J. C., Lynden-Bell, R. M., and Lee, S. H. (1998) Solvent structure, dynamics, and ion mobility in aqueous solutions at 25 °C. Journal of Physical Chemistry B, 102, 4193-4204.
21. Kresse, G. and Furthmuller, J. (2004) Vienna Ab-initio Simulation Package. Universität Wein/University of Vienna.
22. Lippmann, F. (1973) Sedimentary Carbonate Materials. Springer, New York.
23. Malkaj, P. and Dalas, E. (2004) Calcium carbonate crystallization in the presence of aspartic acid. Crystal Growth and Design, 4, 721-723.
24. Mann, S. (2001) Biomineralization: Principles and Concepts in Bioinorganic Materials Chemistry. Oxford University Press, U. K.
25. Markgraf, S. A. and Reeder, R. J. (1985) High-temperature structure refinements of calcite and magnesite. American Mineralogist, 70, 590-600.
26. 3 vaterite. Chemical Physics Letters, 435, 59-64.
27. Meyer, H. J. (1969) Struktur und fehlordnung des vaterits. Zeitschrift fur Kristallographie, 128, 183-212.
28. - (1959) Versammlungsberichte. Angewandte Chemie, 71, 673-681.
29. Negro, A. D. and Ungaretti, L. (1971) Refinement of the crystal structure of aragonite. American Mineralogist, 56, 768-772.
30. Perdew, J. P. and Wang, Y. (1986) Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Physical Review B, 33, 8800-8802.
31. - (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B, 45, 13244-13249.
32. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., and Fiolhais, C. (1992) Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B, 46, 6671-6687.
33. 2O. Geochimica et Cosmochimica Acta, 46, 1011-1040.
34. Rao, M. S. (1973) Kinetics and mechanism of the transformation of vaterite to calcite. Bulletin of the Chemical Society of Japan, 46, 1414-1417.
35. Rodriguez-Navarro, C., Jimenez-Lopez, C., Rodriguez-Navarro, A., Gonzalez-Munoz, M. T., and Rodriguez-Gallego, M. (2007) Bacterially mediated mineralization of vaterite. Geochimica et Cosmochimica Acta, 71, 1197-1213.
36. Sato, M. and Matsuda, S. (1969) Structure of vaterite and infrared spectra. Zeitschrift fur Kristallographie, 129, 405-410.
37. Shen, Q., Wei, H., Zhou, Y., Huang, Y., Yang, H., Wang, D., and Xu, D. (2006) Properties of amorphous calcium carbonate and the template action of vaterite spheres. Journal of Physical Chemistry B, 110, 2994-3000.
38. Skinner, H. C. W. (2005) Biominerals. Mineralogical Magazine, 69, 621-641.
39. Turnbull, A. G. (1973) A thermochemical study of vaterite. Geochimica et Cosmochimica Acta, 37, 1593-1601.
40. van der Spoel, D. and others (2005) Gromacs user manual version 3.3, http://www. Gromacs.org. University of Groningen, Netherlands.
41. Villiers, J. P. R. (1971) Crystal structures of aragonite, strontianite, and witherite. American Mineralogist, 56, 758-767.
42. Wang, J. W., Kalinichev, A. G., Kirkpatrick, R. J., and Hou, X. Q. (2001) Molecular modeling of the structure and energetics of hydrotalcite hydration. Chemistry of Materials, 13, 145-150.
43. Wang, J., Kalinichev, A. G., Amonette, J. E., and Kirkpatrick, R. J. (2003) Interlayer structure and dynamics of Cl-hydrotalcite: Far infrared spectroscopy and molecular dynamics modeling. American Mineralogist, 88, 398-409.
44. Wang, J., Kalinichev, A. G., and Kirkpatrick, R. J. (2006) Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study. Geochimica et Cosmochimica Acta, 70, 562-582.
45. Wolf, G., Königsberger, E., Schmidt, H. G., Königsberger, L.-C., and Gamsjäger, H. (2000) Thermodynamic aspects of the vaterite-calcite phase transition. Journal of Thermal Analysis and Calorimetry, 60, 463-472.
46. Wu, Q.-S., Sun, D.-M., Liu, H.-J., and Ding, Y.-P. (2004) Abnormal polymorph conversion of calcium carbonate and nano-self-assembly of vaterite by a supported liquid membrane system. Crystal Growth and Design, 4, 717-720.
47. 2. Materials Chemistry and Physics, 98, 236-240.