First-principles molecular dynamics simulations of silicate melts: Structural and dynamical properties

Reviews in Mineralogy and Geochemistry

Volumn 71, Issue , 2010, Pages 355-389

  Karki, Bijaya B ^a  

^a Louisiana State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SYSTEM; DYNAMICAL PROPERTIES; EQUATION OF STATE; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; GAIN INSIGHT; HARDWARE AND SOFTWARE; HIGHLY SENSITIVE; LIQUID PHASE; MOLECULAR DYNAMICS SIMULATIONS; OUTPUT DATA; PHYSICAL MECHANISM; PRESSURE AND TEMPERATURE; SELF-DIFFUSION; SILICATE MELTS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; MOLECULAR DYNAMICS; SILICATES; THERMODYNAMICS; TIME SERIES;

DYNAMICS;

EID: 78149417406     PISSN: 15296466     EISSN: None     Source Type: Book Series    
DOI: 10.2138/rmg.2010.71.17     Document Type: Article

References (93)

1. 4 liquid under high pressure from molecular dynamics. Chem Geol 256: 185-192
2. 2: a new interpretation. Geophys Res Lett 29:1394
3. Alfe D (2005) Melting curve of MgO from first-principles simulations. Phys Rev Lett 94: 235701
4. Allen MJ, Tildesley DJ (1987) Computer Simulation of Liquids. Oxford University Press, Oxford.
5. Anderson KE, Grauvilardell LC, Hirschmann MM, Siepmann JI (2008) Structure and speciation in hydrous silica melts. 2. Pressure effects. J Phys Chem 112: 13015-13021
6. Angell CA, Cheeseman PA, Tamaddon S (1982) Pressure enhancement of ion mobilities in liquid silicates from computer-simulation studies to 800-kilobars. Science 218: 885-887
7. 6. Am Mineral 88: 1351-1363
8. 3 liquid data. Vis Geosci DOI: 10.1007/sl0069-006-0003-y
9. th ACM Southeast Regional Conf., p 437-442
10. Bhattarai D, Karki BB (2009) Atomistic visualization: Space-time multiresolution integration of date analysis and rendering. J Mol Graphics Modell 27: 951-968
11. Boon JP, Yip S (1980) Molecular Hydrodynamics. Dover, New York
12. Bottinga Y, Richet P (1995) Silicate melts: The anomalous pressure dependence of the viscosity. Geochim Cosmochim Acta 59: 2725-2731 (Pubitemid 26455421)
13. Ceperley DM, Alder BJ (1980) Ground state of the electron gas by a stochastic method. Phys Rev Lett 45:566-569
14. Cohen RE, GongZ (1994) Melting and melt structure of MgO at high pressures. Phys Rev B 50: 12301-12311
15. 4 liquid at high pressure. Geochim Cosmochim Acta 72: 1427-1441.
16. 3 perovskite. Geophys J Int 178: 162-179
17. Duffy TH, Hemely RJ, Mao HK (1995) Equation of state and shear strength at multimegabar pressures: magnesium oxide to 227 GPa. Phys Rev Lett 74: 1371-1374.
18. 5 at high pressures and temperatures: Structure of compressed liquids and glasses. Am Mineral 81: 273-283.
19. Flyvbjerg H, Petersen HG (1989) Error estimates on averages of correlated data. J Chem Phys 91: 461-466
20. Funamori N, Yamamoto S, Yagi T, Kikegawa t (2004) Exploratory studies of silicate melt structure at high pressure and temperature by in situ X-ray diffraction. J Geophys Res 109:B03203
21. Giordano G, Dingwell DB (2003) Non-Arrhenian multicomponent melt viscosity: a model. Earth Planet Sci Lett 208: 337-349
22. Haggerty SE, Sautter V (1990) Ultradeep (greater than 300 kilometers), ultramafic upper mande xenolitits. Science 248: 993-996
23. Hansen JP, McDonald IR (1986) Theory of Simple Liquids. Academic, London.
24. 2 glass at high pressure. Phys Rev Lett 57: 747-750
25. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136: B864-B871
26. Humphrey W, Dalke A, Schulten K (1996): VMD - Visual Molecular Dynamics. J Mol Graphics 14: 3-38
27. Jones R, Gunnarson O (1989) The density functional formalism, its application and properties. Rev Mod Phys 61: 689-746
28. Karki BB, Bhattarai D, Stixrude L (2006a) First principles calculations of the structural, dynamical and electronic properties of liquid MgO. Phys Rev B 73: 174208
29. Karki BB, Bhattarai D, Stixrude L (2006b) A first-principles computational framework for liquid mineral systems. CMC: Com Mat Cont 3: 107-118
30. Karki BB, Bhattarai D, Stixrude L (2007) First principles simulations of liquid silica: structural and dynamical behavior at high pressure. Phys Rev B 76: 104205
31. Karki BB, Bhattarai D, Mookherjee M, Stixrude L (2009) Visualization-based analysis of structural and dynamical properties of simulated hydrous silicate melt. Phys Chem Miner doi:10.1007/s00269-0090315-1
32. Karki BB, Wentzcovitch RM, Gironcoli de S, Baroni S (2000) High pressure lattice dynamics and thermoelasticity of MgO. Phys Rev B 61: 8793-8800
33. Karki BB, Stixrude L, Wentzcovitch RM (2001) Elastic properties of major materials of earth's mantle from first principles. Rev Geophys 39: 507-547
34. Khanduja G, Karki BB (2006) A systematic approach to multiple datasets visualization of scalar volume date. Proc Int Conf Computer Graphics Theory and Applications (GRAPP'06), p 59-66
35. Khanduja G, Karki BB (2008) Exploiting date coherency in multiple dateset visualization. Proc 10th IASTED Int Conf Computer Graphics and Imaging (CGIM'08) p 261-266
36. Kohn W, Sham L (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140: A1133-A1138
37. Kokaji A (1999) XcrySDen - a new program for displaying crystalline structures and electron densities. J Mol Graphics Modell 17: 176-179
38. Kresse G, Hafner J (1994) Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements. J Phys C 6: 8245-8257
39. Kresse G and Furthmuller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp Mater Sci 6: 15-50 (Pubitemid 126412269)
40. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59: 1758-1775
41. Kroeker S, Stebbins JF (2000) Magnesium coordination environments in glasses and minerals: New insight from high field magnesium-25 MAS NMR. Am Mineral 85:1459-1464
42. 2 melt and glass - ionic and covalent models. Am Mineral 73: 941-955
43. 4 melts and glasses. Phys Chem Miner 17: 661-673
44. 8) melt at high pressures. Earth Planet Sci Lett 41: 87-90
45. 2 joins as functions of pressure. Geochim Cosmochim Acta 71: 1312-1323
46. Lay T, Garnero EJ, Wdlliams Q (2004) Partial melting in a diermc-chemical boundary at the base of the mantle. Phys Earth Planet Inter 146: 441-467 (Pubitemid 39039697)
47. Li D, Peng M, Murate T (1999) Coordination and local structure of magnesium in silicate minerals and glasses: Mg K-edge XANES study. Can Mineral 37: 199-206 (Pubitemid 29496956)
48. Lee SK, Cody GD, Fei Y, Mysen BO (2004) Nature of polymerization and properties of silicate melts and glasses at high pressure. Geochim Cosmochim Acta 68: 4189-4200 (Pubitemid 39337688)
49. 3 melt in Earth's mantle. Proc Nat Acad Sci USA 105: 7925-7929
50. Lesher CE, Hervig RL and Tinker D (1996) Self-diffusion of network formers (silicon and oxygen) in naturally occurring basaltic liquid. Geochim Cosmochim Acta 60:405-413
51. Mao HK, Bell PM (1979) Equation of state of MgO and ε-Fe under static pressure conditions. J Geophys Res 84: 4533-4536
52. 4: molecular dynamics simulations and model EOS. Am Mineral 94: 693-703
53. Mookherjee M, Stixrude L, Karki BB (2008) Hydrous silicate melt at high pressure. Nature 452: 983-986 (Pubitemid 351589624)
54. \~Mungall J (2002) Empirical models relating viscosity and tracer diffusion in magmatic silicate melts. Geochim et Cosmochim Acta 66: 125-143
55. Mysen BO, Richet P (2005) Silicate Glasses and Melts, Properties and Structure. Elsevier, Amsterdam
56. 3: Transport properties and implications for terrestrial planet magma ocean. Am Mineral 94: 975
57. Nielsen OH, Martin RM (1985) Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs. Phys Rev B 32: 3792-3805
58. Nose S (1984) A unified formulation of the constant temperature molecular dynamics method. J Chem Phys 81: 511-519
59. Perez-Albuerne EA, Drickamer HG (1965) Effect of high pressures on the compressibilities of seven crystals having NaCl or CsCl structure. J Chem Phys 43: 1381-1387
60. Perdew JP, Burke K, Emzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77: 3865-3868 (Pubitemid 126631804)
61. Pickett WE (1989) Pseudopotential methods in condensed matter applications. Comp Phys Rep 9: 115-197
62. Poe BT, McMillan PF, Rubie DC, Chakraborty S, Yarger J, Diefenbacher J (1997) Silicon and oxygen self diffusivities in silicate liquids measured to 15 gigapascals and 2800 Kelvin. Science 276: 1245-1248
63. Pohlmann M, Benoit M, Kob W (2004) First-principles molecular dynamics simulations of a hydrous silica melt: structural properties and hydrogen diffusion mechanism. Phys Rev B 70: 184209
64. 6) liquid up to 15 GPa. Chem Geol 174: 77-86
65. 6 liquid at pressures up to 13 GPa. Phys Earth Planet Inter 139: 45-54
66. Revenaugh J, Sipkin SA (1994) Seismic evidence for silicate melt atop the 410-km mande discontinuity. Nature 369: 474-476
67. Rigden SM, Ahrens TJ, Stolper EM (1984) Densities of liquid silicates at high-pressures. Science 226: 1071-1074
68. Rusted JR, Yuen DA, Spera FJ (1990) Molecular-dynamics of liquid SiO2 under high-pressure. Phys Rev A 42: 2081-2089
69. 25Mg 3Q MAS NMR spectroscopy. Am Mineral 92: 695-698
70. Solomatov VS (2007) Magma oceans and primordial mantle differentiation. In: Treatise on Geophysics, Vol. 9. Schudbert G (ed) Elsevier, p 91-120
71. Stebbins JF (1991) NMR evidences for five-coordinated silicon in a silicate glass at atmospheric pressure. Nature 351: 638-639
72. Stebbins JF, McMillan P (1993) Compositional and temperature effects on five-coordinated silicon in ambient pressure silicate glasses. J Noncrystel Sol 160: 116-125
73. 2 liquid and silicate liquid-crystal density inversion. Geophys Res Lett 16: 1403-1406
74. 3 liquid in Earth's lower mantle. Science 310:297-299
75. Stixrude L, Koker N, Sun N, Mookherjee M, Karki BB (2009) Thermodynamics of silicate liquids in deep Earth. Earth Planet Sci Lett 278: 226-232
76. Stixrude L, Lithgow-Bertelloni C (2005) Thermodynamics of mande minerals. I. Physical Properties. Geophys J Int 162: 610-632 (Pubitemid 41632728)
77. Tinker D, Lesher CE, Hutcheon (2003) Self-diffusion of Si and O in diopside-anorthite melt at high pressure. Geochim Cosmochim Acta 67: 133-142 (Pubitemid 36022260)
78. Tinker D, Lesher CE, Baxter GM, Uchida T, Wang Y (2004) High-pressure viscometry of polymerized silicate melts and limitations of the Eyring equation. Am Mineral 89: 1701-1708 (Pubitemid 40032635)
79. 2 from ab initio simulations. Phys Rev Lett 89: 245504
80. Tsuneyuki S, Matsui Y (1995) Molecular dynamics study of pressure enhancement of ion mobilities in liquid silica. Phys Rev Lett 74: 3197-3200
81. Vocadlo L, Price GD (1996) The melting of MgO - computer simulation via molecular dynamics. Phys Chem Miner 23: 42-49
82. Vuilleumier R, Sator N, Guillot B (2009) Computer modeling of natural silicate melts: What can be learned from ab initio simulations. Geochim Cosmochim Acta 73: 6313-6339
83. 3 at conditions of the Earth's deep mande. J Geophys Res 112: B03208
84. 2. Metal Trans B 8B:563-56
85. Waseda Y, Toguri JM (1990) Structure of silicate melts determined by X-ray diffraction. In: Dynamics Process of Material Transport and Transformation in Earth's Interior. Marumo F (ed) Terra Sci, Tokyo, p 37-51
86. Wasserman E. A, Yuen DA, Rusted JR (1993) Molecular dynamics study of the transport properties of perovskite melts under high temperature and pressure conditions. Earth Planet Sci Lett 114: 373-384 (Pubitemid 23388968)
87. Williams Q, Jeanloz R (1988) Spectroscopic evidence for pressure-induced coordination changes in sdicateglasses and melts. Science 239: 902-905 (Pubitemid 18576853)
88. Winkler A, Horbach J, Kob W, Binder K (2004) Structure and diffusion in amorphous aluminum silicate: A molecular dynamics study J Chem Phys 120: 384-393
89. 9) galls. J Chem Phys 93: 2280-2288
90. Xue X, Stebbins JF, Kanzaki M, McMillan PF, Poe B (1991) Pressure-induced silicon coordination and tetrahedral structural changes in alkali silicate melts up to 12 GPa: NMR, Raman, and infrared spectroscopy. Am Mineral 76: 8-26
91. Yamada A, Inoue T, Urakawa A, Funakoshi K, Funamori N, Kikegawa T, Ohfuji H, Irifune T (2007) In situ X-ray experiment on the structure of hydrous Mg-Silicate melt under high pressure and high temperature. Geophys Res Lett 34: L10303
92. Yeh IC, Hummer G (2004) System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions. J Phys Chem 108: 15873-15879
93. Zhang G, Guo G, Refson K, Zhao Y (2004) Finite-size effect at both high and low temperatures in molecular dynamics calculations of the self-diffusion coefficient and viscosity of liquid silica. J Phys C 16: 9127-9135 (Pubitemid 40016100)