Startseite A molecular dynamics study of the behavior of sodium in low albite
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A molecular dynamics study of the behavior of sodium in low albite

  • Alberto Alberti EMAIL logo , Ettore Fois und Aldo Gamba
Veröffentlicht/Copyright: 31. März 2015
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American Mineralogist
Aus der Zeitschrift American Mineralogist Band 88 Heft 1

Abstract

The structural features of albite (atomic coordinates and distances, thermal displacements) at 25 and 1040 °C, obtained by Molecular Dynamic simulations following the Car-Parrinello approach, were favorably compared with those obtained by single-crystal diffraction experiments. Starting from this basis, it was shown that the marked anisotropy of electron density distribution about the positions of the sodium atoms is due to a time average of highly anisotropic thermal vibrations, and not to a space average of multiple positions occupied by Na. Although the large displacement of Na from its center of gravity results in great variations over time of the individual Na-O distances of the sodium coordination polyhedron, the average distance remains approximately constant, reaching its minimum variation when the 9 nearest O atoms are considered, thus supporting a true 9-coordination of sodium.

Received: 2002-1-22
Accepted: 2002-9-17
Published Online: 2015-3-31
Published in Print: 2003-1-1

© 2015 by Walter de Gruyter Berlin/Boston

Artikel in diesem Heft

  1. A molecular dynamics study of the behavior of sodium in low albite
  2. Observation and interpretation of paramagnetic defects in Brazilian and Central African carbonados
  3. Dissolution of gibbsite: Direct observations using fluid cell atomic force microscopy
  4. Polytypes and higher-order structures of antigorite: A TEM study
  5. An infrared spectroscopic study of the basic copper phosphate minerals: Cornetite, libethenite, and pseudomalachite
  6. Influence of F content on the composition of Al-rich synthetic phlogopite: Part I. New information on structure and phase-formation from 29Si, 1H, and 19F MAS NMR spectroscopies
  7. NMR evidence for formation of octahedral and tetrahedral Al and repolymerization of the Si network during dissolution of aluminosilicate glass and crystal
  8. Thermodynamic properties of hercynite (FeAl2O4) based on adiabatic calorimetry at low temperatures
  9. The formation of Sr silicates at low temperature and the solubility product of tobermorite-like Sr5Si6O16(OH)2 .5H2O
  10. Thermal equation of state of omphacite
  11. The effect of thermal decarbonation on stable isotope compositions of carbonates
  12. Synthetic MgAl2O4 (spinel) at high-pressure conditions (0.0001–30 GPa): A synchrotron X-ray powder diffraction study
  13. The stability of antigorite in the systems MgO-SiO2-H2O (MSH) and MgO-Al2O3-SiO2-H2O (MASH): The effects of Al3+ substitution on high-pressure stability
  14. The fusion curve of albite revisited and the compressibility of NaAlSi3O8 liquid with pressure
  15. Correction of secondary X-ray fluorescence near grain boundaries in electron microprobe analysis: Application to thermobarometry of spinel lherzolites
  16. An overgrowth model to explain multiple, dispersed high-Mn regions in the cores of garnet porphyroblasts
  17. Synchrotron X-ray diffraction study of the structure and dehydration behavior of todorokite
  18. Retrograde mineral reactions in saline fluid inclusions: The transformation ferropyrosmalite ↔ clinopyroxene
  19. The effect of ionizing radiation on uranophane
  20. Hydration, expansion, structure, and dynamics of layered double hydroxides
  21. Relict edenite in a garnet lherzolite from the Chinese Su-Lu UHP metamorphic terrane: Implications for metamorphic history
  22. Norrishite, K(Mn23+Li)Si4O10(O)2, an oxymica associated with sugilite from the Wessels Mine, South Africa: Crystal chemistry and 40Ar-39Ar dating
  23. The amblygonite (LiAlPO4F)-montebrasite (LiAlPO4OH) solid solution: A combined powder and single-crystal neutron diffraction and solid-state 6Li MAS, CP MAS, and REDOR NMR study
  24. An X-ray Rietveld, infrared, and Mössbauer spectral study of the NaMn(Fe1–xInx)2(PO4)3 alluaudite-type solid solution
  25. Gatelite-(Ce), a new REE-bearing mineral from Trimouns, French Pyrenees: Crystal structure and polysomatic relationships with epidote and törnebohmite-(Ce)
  26. Hydroxyl in clinopyroxene from the deep subducted crust: Evidence for H2O transport into the mantle
  27. A model for the structure of the hydrated aluminum phosphate, kingite determined by ab initio powder diffraction methods
  28. The crystal structure of synthetic autunite, Ca[(UO2)(PO4)]2(H2O)11
https://doi.org/10.2138/am-2003-0101

Artikel in diesem Heft

  1. A molecular dynamics study of the behavior of sodium in low albite
  2. Observation and interpretation of paramagnetic defects in Brazilian and Central African carbonados
  3. Dissolution of gibbsite: Direct observations using fluid cell atomic force microscopy
  4. Polytypes and higher-order structures of antigorite: A TEM study
  5. An infrared spectroscopic study of the basic copper phosphate minerals: Cornetite, libethenite, and pseudomalachite
  6. Influence of F content on the composition of Al-rich synthetic phlogopite: Part I. New information on structure and phase-formation from 29Si, 1H, and 19F MAS NMR spectroscopies
  7. NMR evidence for formation of octahedral and tetrahedral Al and repolymerization of the Si network during dissolution of aluminosilicate glass and crystal
  8. Thermodynamic properties of hercynite (FeAl2O4) based on adiabatic calorimetry at low temperatures
  9. The formation of Sr silicates at low temperature and the solubility product of tobermorite-like Sr5Si6O16(OH)2 .5H2O
  10. Thermal equation of state of omphacite
  11. The effect of thermal decarbonation on stable isotope compositions of carbonates
  12. Synthetic MgAl2O4 (spinel) at high-pressure conditions (0.0001–30 GPa): A synchrotron X-ray powder diffraction study
  13. The stability of antigorite in the systems MgO-SiO2-H2O (MSH) and MgO-Al2O3-SiO2-H2O (MASH): The effects of Al3+ substitution on high-pressure stability
  14. The fusion curve of albite revisited and the compressibility of NaAlSi3O8 liquid with pressure
  15. Correction of secondary X-ray fluorescence near grain boundaries in electron microprobe analysis: Application to thermobarometry of spinel lherzolites
  16. An overgrowth model to explain multiple, dispersed high-Mn regions in the cores of garnet porphyroblasts
  17. Synchrotron X-ray diffraction study of the structure and dehydration behavior of todorokite
  18. Retrograde mineral reactions in saline fluid inclusions: The transformation ferropyrosmalite ↔ clinopyroxene
  19. The effect of ionizing radiation on uranophane
  20. Hydration, expansion, structure, and dynamics of layered double hydroxides
  21. Relict edenite in a garnet lherzolite from the Chinese Su-Lu UHP metamorphic terrane: Implications for metamorphic history
  22. Norrishite, K(Mn23+Li)Si4O10(O)2, an oxymica associated with sugilite from the Wessels Mine, South Africa: Crystal chemistry and 40Ar-39Ar dating
  23. The amblygonite (LiAlPO4F)-montebrasite (LiAlPO4OH) solid solution: A combined powder and single-crystal neutron diffraction and solid-state 6Li MAS, CP MAS, and REDOR NMR study
  24. An X-ray Rietveld, infrared, and Mössbauer spectral study of the NaMn(Fe1–xInx)2(PO4)3 alluaudite-type solid solution
  25. Gatelite-(Ce), a new REE-bearing mineral from Trimouns, French Pyrenees: Crystal structure and polysomatic relationships with epidote and törnebohmite-(Ce)
  26. Hydroxyl in clinopyroxene from the deep subducted crust: Evidence for H2O transport into the mantle
  27. A model for the structure of the hydrated aluminum phosphate, kingite determined by ab initio powder diffraction methods
  28. The crystal structure of synthetic autunite, Ca[(UO2)(PO4)]2(H2O)11
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