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

Volumn 162, Issue 1-2, 2007, Pages 129-139

  Jahn, Sandro ^a   Madden, Paul A ^b  

^a GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

^b UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

Equation of state; Lower mantle; Mantle transition zone; Melt properties; Molecular dynamics simulation; Phase transformation

Indexed keywords

COMPUTER SIMULATION; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; GEOCHEMISTRY; MINERALOGY; MOLECULAR DYNAMICS; PHASE TRANSITIONS;

INTERACTION ENERGY; LOWER MANTLE; MANTLE TRANSITION ZONE;

TECTONICS;

ACCURACY ASSESSMENT; COMPUTER SIMULATION; CRUST-MANTLE BOUNDARY; CRUSTAL STRUCTURE; EQUATION OF STATE; LATTICE DYNAMICS; LOWER MANTLE; MANTLE STRUCTURE; MELT; MODEL; P-T CONDITIONS; TRANSITION ZONE;

EID: 34250625655     PISSN: 00319201     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pepi.2007.04.002     Document Type: Article

References (65)

1. 3 perovskite at P-T conditions of earth's lower mantle. Phys. Rev. B 73 (2006) 184106
2. Aguado A., and Madden P.A. Oxide potentials from ab initio molecular dynamics: an assessment of their transferability. J. Chem. Phys. 118 (2003) 5718-5728
3. Aguado A., and Madden P.A. Fully transferable interatomic potentials for large-scale computer simulations of simple metal oxides: application to MgO. Phys. Rev. B 70 (2004) 245103
4. Aguado A., Bernasconi L., and Madden P.A. A transferable interatomic potential for MgO from ab initio molecular dynamics. Chem. Phys. Lett. 356 (2002) 437-444
5. Aguado A., Bernasconi L., Jahn S., and Madden P.A. Multipoles and interaction potentials in ionic materials from planewave-DFT calculations. Faraday Discuss. 124 (2003) 171-184
6. Aguado A., Bernasconi L., and Madden P.A. Interionic potentials from ab initio molecular dynamics: the alkaline earth oxides CaO, SrO and BaO. J. Chem. Phys. 118 (2003) 5704-5717
7. Angel R.J., Chopelas A., and Ross N.L. Stability of high-density clinoenstatite at upper-mantle pressures. Nature 358 (1992) 322-324
8. Armbruster T., Geiger C.A., and Lager G.A. Single-crystal X-ray structure study of synthetic pyrope almandine garnets at 100 and 293 K. Am. Mineral. 77 (1992) 512-521
9. Bass J.D. Elasticity of grossular and spessartite garnets by brillouin spectroscopy. J. Geophys. Res. 94 (1989) 7621-7628
10. 4 spinels: a new model. Phys. Chem. Miner. 32 (2005) 332-338
11. Bouhifd M.A., Andrault D., Fiquet G., and Richet P. Thermal expansion of forsterite up to the melting point. Geophys. Res. Lett. 23 (1996) 1143-1146
12. Downs R.T., Zha C., Duffy T.S., and Finger L.W. The equation of state of forsterite to 17.2 GPa and effects of pressure media. Am. Mineral. 81 (1996) 51-55
13. Dubrovinsky L.S., Saxena S.K., and Lazor P. High-pressure and high-temperature in situ X-ray diffraction study of iron and corundum to 68 GPa using an internally heated diamond anvil cell. Phys. Chem. Miner. 25 (1998) 434-441
14. 3 perovskite at lower mantle pressure and temperature conditions. Geophys. Res. Lett. 27 (2000) 21-24
15. Fujino K., Sasaki S., Takeuchi Y., and Sadanaga R. X-ray determination of electron distributions in forsterite, fayalite and tephroite. Acta Crystallogr. B 37 (1981) 513-518
16. Glorieux B., Millot F., Rifflet J.-C., and Coutures J.-P. Density of superheated and undercooled liquid alumina by a contactless method. Int. J. Thermophys. 20 (1999) 1085-1094
17. Grevel K.-D., Burchard M., and Faßhauer D.W. Pressure-volume-temperature behavior of diaspore and corundum: an in situ X-ray diffraction study comparing different pressure media. J. Geophys. Res. 105 (2000) 27877-27887
18. Hearmon R.F.S. The elastic constants of crystals and other anisotropic materials. Landolt-Börnstein Tables, III/11 (1979), Springer pp. 1-154
19. Heaton R.J., Madden P.A., Clark S.J., and Jahn S. Condensed phase ionic polarizabilities from plane wave density functional theory calculations. J. Chem. Phys. 125 (2006) 144104
20. 4: single crystal X-ray diffraction study. Am. Mineral. 66 (1981) 568-575
21. 3 post-perovskite phase in the earth's lowermost mantle. Nature 430 (2004) 442-445
22. Jahn, S., Madden, P.A., 2007. Structure and dynamics in liquid alumina: simulations with an ab initio interaction potential. J. Non-Cryst. Solids, in press.
23. 3. Phys. Rev. B 69 (2004) 020106R
24. 3. Phys. Rev. B 74 (2006) 024112
25. 4 ringwoodite at high pressures. J. Geophys. Res. 109 (2004) 12209
26. Krishnan S., Hennet L., Jahn S., Key T.A., Saboungi M.-L., Madden P.A., and Price D.L. The structure of normal and supercooled liquid aluminum oxide. Chem. Mater. 17 (2005) 2662-2666
27. LePage Y., Calvert L.D., and Gabe E.J. Parameter variation in low quartz between 94 and 298 K. J. Phys. Chem. Solids 41 (1980) 721-725
28. 3 perovskite and the composition of the lower mantle. Phys. Earth Planet. Int. 151 (2005) 143-154
29. 3 perovskite at high pressure and temperature: insights from ab initio molecular dynamics. Phys. Earth Planet. Int. 155 (2006) 260-268
30. 3 perovskite at high pressure and high temperature. Phys. Earth Planet. Int. 155 (2006) 249-259
31. Madden P.A., Heaton R., Aguado A., and Jahn S. From first-principles to material properties. J. Mol. Struct. (Theochem.) 771 (2006) 9-18
32. Martyna G.J., Tobias D.J., and Klein M.L. Constant pressure molecular dynamics algorithms. J. Chem. Phys. 101 (1994) 4177-4189
33. Marzari N., and Vanderbilt D. Maximally localized generalized Wannier functions for composite energy bands. Phys. Rev. B 56 20 (1997) 12847
34. 4 phases with application to the 410 km seismic discontinuity. Phys. Earth Planet. Int. 116 (1999) 9-18
35. 3 perovskite and the 660-km seismic discontinuity. Phys. Earth Planet. Int. 121 (2000) 77-84
36. Mendelssohn M.J., and Price G.D. Computer modelling of a pressure induced phase change in clinoenstatite pyroxenes. Phys. Chem. Miner. 25 (1997) 55-62
37. 4 to mantle pressures and 700 K: thermal equation of state and related thermoelastic properties. Phys. Chem. Miner. 21 (1994) 407-412
38. 3. Science 304 (2004) 855-858
39. 3 structures. Z. Krist. 117 (1962) 235-237
40. Novak G.A., and Gibbs G.V. The crystal chemistry of the silicate garnets. Am. Mineral. 56 (1971) 791-825
41. Oganov A.R., and Dorogokupets P.I. All-electron and pseudopotential study of MgO: equation of state, anharmonicity, and stability. Phys. Rev. B 67 (2003) 224110
42. ′′ layer. Nature 430 (2004) 445-448
43. O'Neill B., Bass J.D., Rossman G.R., Geiger C.A., and Langer K. Elastic properties of pyrope. Phys. Chem. Miner. 17 (1991) 617-621
44. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64 (1992) 1045-1097
45. Pozdnyakova I., Hennet L., Brun J.-F., Zanghi D., Brassamin S., Cristiglio V., Price D.L., Albergamo F., Bytchkov A., Jahn S., and Saboungi M.-L. Longitudinal excitations in Mg-Al-O refractory oxide melts studied by inelastic X-ray scattering. J. Chem. Phys. 126 (2007) 114505
46. Presnall D.C. Phase diagrams of Earth-forming minerals. Mineral Physics and Crystallography, A Handbook of Physical Constants. Vol. 2 of AGU Reference Shelf (1995), American Geophysical Union pp. 248-268
47. Press W., Flannery B., Teukolsky S., and Vetterling W. Numerical Recipes (1989), Cambridge University Press
48. 4. J. Geophys. Res. 87 (1982) 7829-7832
49. Sawamoto H., Weidner D.J., Sasaki S., and Kumazawa M. Single-crystal elastic properties of the modified spinel (beta) phase of magnesium orthosilicate. Science 224 (1984) 749-751
50. Sinogeikin S.V., and Bass J.D. Single-crystal elasticity of pyrope and mgo to 20 GPa by brillouin scattering in the diamond cell. Phys. Earth Planet. Int. 120 (2000) 43-62
51. Stone A.J. The Theory of Intermolecular Forces (1996), Oxford University Press, Oxford
52. 4 up to 1200 K. Phys. Chem. Miner. 10 (1983) 38-64
53. Tang K.T., and Toennies J.P. An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients. J. Chem. Phys. 80 (1984) 3726-3741
54. Tangney P., and Scandolo S. An ab initio parametrized interatomic force field for silica. J. Chem. Phys. 117 (2002) 8898-8904
55. Tsuneyuki S., Tsukada M., Aoki H., and Matsui Y. First-principles interatomic potential of silica applied to molecular dynamics. Phys. Rev. Lett. 61 (1988) 869-872
56. van Beest B.W.H., Kramer G.J., and van Santen R.A. Force fields of silicas and aluminophosphates based on ab initio calculations. Phys. Rev. Lett. 64 (1990) 1955-1958
57. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41 (1990) 7892-7895
58. Verma R.K. Elasticity of some high-density crystals. J. Geophys. Res. 65 (1960) 757-766
59. 4. J. Geophys. Res. 89 (1984) 7852-7860
60. 3-perovskite: insights on the nature of the Earth's lower mantle. Phys. Rev. Lett. 92 (2004) 018501
61. 3. Phys. Rev. B 54 22 (1996) 15683-15689
62. Wilson M., Madden P.A., and Costa-Cabral B.J. Quadrupole polarization in simulations of ionic systems: application to AgCl. J. Phys. Chem. 100 (1996) 1227-1237
63. Wilson M., Jahn S., and Madden P.A. The construction and application of a fully flexible computer simulation model for lithium oxide. J. Phys.: Condens. Matter 16 (2004) S2795-S2810
64. 5 polymorphs. Am. Mineral. 64 (1979) 573-586
65. 3 post-perovskite at high pressures. Earth Planet. Sci. Lett. 248 (2006) 54-61