Vibrational properties of silica species in MgO-SiO2 glasses obtained from ab initio molecular dynamics

Chemical Geology

Volumn 346, Issue , 2013, Pages 22-33

  Spiekermann, Georg ^a   Steele MacInnis, Matthew ^b   Kowalski, Piotr M ^a   Schmidt, Christian ^a   Jahn, Sandro ^a  

^a GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

Amorphous materials; MgO SiO2 glass; Molecular structure; Polymerization; Silica speciation; Vibrational spectroscopy

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ASYMMETRIC STRETCHING; DEGREE OF POLYMERIZATION; MGO-SIO; NORMAL MODE ANALYSIS; SYMMETRIC STRETCHING; VIBRATIONAL DENSITY OF STATE; VIBRATIONAL PROPERTIES;

AMORPHOUS MATERIALS; DIMERS; MAGNESIA; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POLYMERIZATION; SILICA; SILICATES; STRETCHING; VIBRATIONAL SPECTROSCOPY;

GLASS;

AMORPHOUS MEDIUM; DECOMPOSITION; GLASS; MOLECULAR ANALYSIS; POLYMERIZATION; SILICA; SPECIATION (CHEMISTRY); SPECTROSCOPY; VIBRATION;

EID: 84876956969     PISSN: 00092541     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemgeo.2012.08.020     Document Type: Article

References (89)

1. 4 liquid under high pressure from molecular dynamics. Chemical Geology 2008, 256:184-191.
2. Allen M.P., Tildesley D.J. Computer Simulations of Liquids 1987, Oxford University Press, Oxford.
3. 2 materials: a family member of active centers in radio, photo, and chemical processes. Journal of Applied Physics 2003, 94:6243-6262.
4. 2 solution. Chemical Physics 1986, 106:205-212.
5. Bougeard D., Smirnov K.S. Calculation of off-resonance Raman scattering intensities with parametric models. Journal of Raman Specroscopy 2009, 40:1704-1719.
6. Car R., Parrinello M. Unified approach for molecular dynamics and density functional theory. Physical Review Letters 1985, 55:2471-2474.
7. Ceresoli D., Bernasconi M., Iarlori S., Parrinello M., Tosatti E. Two-membered silicon rings on the dehydroxylated surface of silica. Physical Review Letters 2000, 84:3887-3890.
8. Chopelas A. Single crystal Raman spectra of forsterite, fayalite and monticellite. American Mineralogist 1991, 76:1101-1109.
9. Cromer D.T., Waber J.T. International tables for X-ray crystallography 1974, vol. IV. Kynoch Press, Birmingham, U.K.
10. 4 calculated using ab initio molecular orbital methods. Journal of Molecular Structure 1991, 246:179-184.
11. 4 liquid at high pressure. Geochimica et Cosmochimica Acta 2008, 72:1427-1441.
12. Downs R.T. The RRUFF project: an integrated study of the chemistry, crystallography, Raman and infrared spectroscopy of minerals. Program and Abstracts of the 19th General Meeting of the International Mineralogical Association in Kobe, Japan O03, 13 2006.
13. Drabold D.A. Topics in the theory of amorphous materials. European Physical Journal B 2009, 68:1-21.
14. 4 crystal and glass. American Mineralogist 1993, 78:1143-1148.
15. Flood H., Forland T. The acidic and basic properties of oxides. Acta Chemica Scandinavica 1947, 1:592-604.
16. Freed R.L. Ribbeite, a second example of edge-sharing silicate tetrahedra in the leucophoenicite group. American Mineralogist 1993, 78:190-194.
17. Galeener F.L. Band limits and the vibrational spectra of tetrahedral glasses. Physical Review B 1979, 19:4292-4297.
18. 2 obtained through first-principles investigation of vibrational spectra. Physical Review B 2009, 79:064202.
19. Hamann D.R. Energies of strained silica rings. Physical Review B 1997, 55:14784-14793.
20. 2 glasses and melts: a Raman spectroscopy study. Journal of Non-Crystalline Solids 2009, 355:468-474.
21. Herzog F., Zakaznova-Herzog V.P. Quantitative Raman spectroscopy: challenges, shortfalls, and solutions-application to calcium silicate glass. American Mineralogist 2011, 96:914-927.
22. Hess P.C. Upper and lower critical points: thermodynamic constraints on the solution properties of silicate melts. Geochimica et Cosmochimica Acta 1995, 60:2365-2377.
23. Humphrey W., Dalke A., Schulten K. VMD-Visual Molecular Dynamics. Journal of Molecular Graphics and Modelling 1996, 14:33-38.
24. 2O solutions at 25-200°C and 1bar to 20kbar. Chemical Geology 2011, 283:161-170.
25. Iishi K. Lattice dynamics of forsterite. American Mineralogist 1978, 63:1198-1208.
26. 2 glasses sintered from nanosized particles. Journal of Non-Crystalline Solids 2003, 322:46-52.
27. Jahn S., Madden P.A. Modeling Earth materials from crustal to lower mantle conditions: a transferable set of interaction potentials for the CMAS system. Physics of the Earth and Planetary Interiors 2007, 162:129-139.
28. 4 pseudobinary system: from degraded networks to ioniclike glasses. Journal of Chemical Physics 2009, 131:114513.
29. Kalinichev A.G., Heinzinger K. Molecular dynamics of supercritical water: a computer simulation of vibrational spectra with the flexible BJH potential. Geochimica et Cosmochimica Acta 1995, 59:641-650.
30. Karki B.B. First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties. Reviews in Mineralogy in Petrology 2010, 71:355-389.
31. Kohara S., Suzuya K., Takeuchi K., Loong C.-K., Grimsditch M., Weber J.K.R., Tangeman J.A., Key T.S. Glass formation at the limit of insufficient network formers. Science 2004, 303:1649-1652.
32. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Physics Review 1965, 140:A1133-A1138.
33. Kolesov B.A., Geiger C.A. A Raman spectroscopic study of Fe-Mg olivines. Physics and Chemistry of Minerals 2004, 31:142-154.
34. Kroeker S., Stebbins J.F. Magnesium coordination environments in glasses and minerals: new insight from high-field magnesium-25 MAS NMR. American Mineralogist 2000, 85:1459-1464.
35. 7 with a variable SiOSi angle: implications of the high-pressure vibrational spectra of silicate glasses. American Mineralogist 1993, 78:253-259.
36. 2 join as functions of pressure. Geochimica et Cosmochimica Acta 2007, 71:1312-1323.
37. 2 liquids: new measurements and derived partial molar properties. Geochimica et Cosmochimica Acta 1987, 51:2931-2946.
38. Lasaga A.C. Optimization of CNDO for molecular orbital calculation on silicates. Physics and Chemistry of Minerals 1982, 8:36-46.
39. Lasaga A.C., Gibbs G.V. Quantum mechanical potential surfaces and calculations on minerals and molecular clusters. Physics and Chemistry of Minerals 1988, 16:29-41.
40. Liang Y., Caetano R.M., Scandolo S. Infrared and Raman spectra of silica polymorphs from an ab initio parameterized polarizable force field. Journal of Chemical Physics 2006, 125:194524.
41. Lin P.L., Pelton A.D. A structural model for binary silicate systems. Metallurgical Transactions B 1979, 10B:667-675.
42. Malfait W.J., Zakaznova-Herzog V.P., Halter W.E. Quantitative Raman spectroscopy: high-temperature speciation of potassium silicate melts. Journal of Non-Crystalline Solids 2007, 353:4029-4042.
43. Malfait W.J., Zakaznova-Herzog V.P., Halter W.E. Quantitative Raman spectroscopy: speciation of Na-silicate glasses and melts. American Mineralogist 2008, 93:1505-1518.
44. Marx D., Hutter J. Ab initio molecular dynamics: theory and implementation. Forschungszentrum Jülich, NIC Series 2000, 1:301-449. J. Grotendorst (Ed.).
45. 4. Physical Chemistry Chemical Physics 2011, 13:2314-2322.
46. 4). American Mineralogist 2010, 95:980-986.
47. McMillan P. Structural studies of silicate glasses and melts: applications and limitations of Raman spectroscopy. American Mineralogist 1984, 69:622-644.
48. McMillan P.F., Wolf G.H., Poe B.T. Vibrational spectroscopy of silicate liquids and glasses. Chemical Geology 1992, 96:351-366.
49. Merrick J.P., Moran D., Radom L. An evaluation of harmonic vibrational frequency scale factors. Journal of Physical Chemistry 2007, 111:11683-11700.
50. Mhin B.J., Seo H.-I., Kim S.-J. Theoretical investigation on the IR spectra of four-membered silicon oxide ring. International Journal of Quantum Chemistry 2010, 111:3755-3760.
51. Moore P.B. Edge-sharing silicate tetrahedra in the crystal structure of leucophoenicite. American Mineralogist 1970, 55:1146-1166.
52. n-speciation in alkaline earth silicate systems. Geochimica et Cosmochimica Acta 2008, 73:4796-4812.
53. 2O in coexisting silicate melts determined in situ at high pressure and high temperature. Geochimica et Cosmochimica Acta 2009, 73:5748-5763.
54. 2O-saturated peralkaline aluminosilicate melt and coexisting aluminosilicate-saturated aqueous fluid determined in situ to 800°C and 800MPa. Geochimica et Cosmochimica Acta 2010, 74:4123-4139.
55. Mysen B.O., Frantz J.D. Silicate melts at magmatic temperatures: in-situ structure determination to 1651°C and effect of temperature and bulk composition on the mixing behaviour of structural units. Contributions to Mineralogy and Petrology 1994, 117:1-14.
56. Mysen B.O., Richet P. Silicate glasses and melts: properties and structure 2005, Elsevier Scientific Publishing Company.
57. Nasikas N.K., Chrissanthopoulos A., Bouropoulos N., Sen S., Papatheodorou G.N. Silicate glasses at the ionic limit: alkaline-earth sub-orthosilicates. Chemistry of Materials 2011, 23:36923697.
58. 2 glasses: an X-ray photoelectron spectroscopic (XPS) and nuclear magnetic resonance (NMR) study. Journal of Non-Crystalline Solids 2011, 357:170-180.
59. 2. Geochimica et Cosmochimica Acta 1996, 60:1727-1737.
60. 27Al NMR and Raman spectroscopy investigations. American Mineralogist 2008, 93:1721-1731.
61. 27Al NMR spectroscopy. American Mineralogist 2010, 95:1580-1589.
62. 7 compared with experimental values for silicates and siloxanes. Physics and Chemistry of Minerals 1980, 6:221-246.
63. 4; an all-electron ab initio study with the crystal code. Physics and Chemistry of Minerals 2006, 33:383-393.
64. Pavlatou E.A., Madden P.A., Wilson M. The interpretation of vibrational spectra of ionic melts. Journal of Chemical Physics 1997, 107(24):10446-10457.
65. Perdew J., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters 1996, 77:3865.
66. Putrino A., Parrinello M. Anharmonic Raman spectra in high-pressure ice from ab initio simulations. Physical Review Letters 2002, 88(17):176401.
67. 2. Science 1997, 275:1925-1927.
68. 4 glass and melt. American Mineralogist 2008, 93:946-949.
69. 2 glasses: from molecular to band-like modes. Physical Review B 1977, 15:4030-4038.
70. 2O liquids and glasses from ab initio molecular dynamics. Journal of Chemical Physics 2012, 136:154501.
71. Taraskin S.N., Elliott S.R. Nature of vibrational excitations in vitreous silica. Physical Review B 1997, 56(14):8605-8622.
72. 2-. Acta Crystallographica 1965, 16:485.
73. Tomasi J., Mennucci B., Cammi R. Quantum mechanical continuum solvation models. Chemical Reviews 2005, 105:2999-3093.
74. 4 in aqueous solution and its dependence on temperature and dielectric constant. Geochimica et Cosmochimica Acta 2005, 69(2):283-291.
75. 2 from ab initio simulations. Physical Review Letters 2002, 89:245504.
76. Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. Physical Review B 1991, 43:1993-2006.
77. Umari P., Pasquarello A., Dal Corso A. Raman scattering intensities in α-quartz: a first-principles investigation. Physical Review B 2001, 63:094305.
78. Umari P., Gonze X., Pasquarello A. Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. Physical Review Letters 2003, 90(2):027401.
79. Veithen M., Gonze X., Ghosez P. Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory. Physical Review B 2005, 71:125107.
80. 4. Inorganic Materials 2006, 42:1080-1087.
81. Vuilleumier R., Sator N., Guillot B. Computer modeling of natural silicate melts: what can we learn from ab initio simulations. Geochimica et Cosmochimica Acta 2009, 73:6313-6339.
82. 2 mixtures using molecular dynamics. Physics of the Earth and Planetary Interiors 1993, 77:189-203.
83. Wasserman E.A., Yuen D.A., Rustad J.R. Molecular dynamics study of the transport properties of perovskite melts under high temperature and pressure conditions. Earth and Planetary Science Letters 1993, 114:373-384.
84. Wilding M.C., Benmore C.J., Tangeman J.A., Sampath S. Coordination changes in magnesium silicate glasses. Europhysics Letters 2004, 67:212-218.
85. Wilding M.C., Benmore C.J., Weber J.K.R. In situ diffraction studies of magnesium silicate liquids. Journal of Materials Science 2008, 43:4707-4713.
86. 2 liquids. Europhysics Letters 2010, 89:26005.
87. 2. Physical Review Letters 1996, 77(16):4023-4026.
88. Zotov N., Keppler H. In situ Raman spectra of dissolved silica species in aqueous fluids to 900°C and 14kbar. American Mineralogist 2000, 85:600-604.
89. 2 glasses. Physical Review B 1999, 60:6383-6397.