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Applications of Density Functional Theory in the Geosciences

Published online by Cambridge University Press:  31 January 2011

John P. Brodholt  and
L Voĉadlo
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Abstract

Although density functional theory (DFT) calculations have been widely used in many areas of the geosciences for the last 15 years, arguably the most successful application of these methods has been when they are used to understand the properties of minerals and melts in the Earth's pressures of the Earth's 6000 K and 360GPa) are so extreme that experiments under these conditions are very difficult. DFT calculations have been used to provide invaluable estimates of physical parameters that are fundamental to understanding the dynamics and evolution of the Earth. In particular, DFT calculations have helped provide estimates of the mineralogy and chemistry of the Earth's core, the high-temperature and pressure elasticity of the stable crystal phases in the mantle, the effect of defects on physical properties of mantle minerals, and, most recently, the discovery of a new phase of (Mg, Fe)SiO3 just above the core. These and other applications of DFT in the geosciences are described and their implications discussed.

Keywords

ab initiocoreEarthgeologichigh-pressuremantle
Type
Research Article
Information
MRS Bulletin , Volume 31 , Issue 9: Density Functional Theory in Materials Research , September 2006 , pp. 675 - 680
Copyright
Copyright © Materials Research Society 2006

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References

1Mao, H.K. and Hemley, R.J.Rev. Mineral. 37 (1998) p.1.Google Scholar
2Kresse, G. and Furthmuller, J.Phys. Rev. B 54 (1996) p.11169.CrossRefGoogle Scholar
3Kresse, G. and Furthmuller, J.Comput. Mater. Sci. 6 (1996) p.15.Google Scholar
4Segall, M.D.Lindan, P.J.D.Probert, M.J.Pickard, C.J.Hasnip, P.J.Clark, S.J. and Payne, M.C.J.Phys.: Condens. Matter 14 (2002) p.2717.Google Scholar
5Gonze, X.Rignanese, G.M.Verstraete, M.Beuken, J.M.Pouillon, Y.Caracas, R.Jollet, F.Torrent, M.Zerah, G.Mikami, M.Ghosez, P.Veithen, M.Raty, J.Y.Olevanov, V.Bruneval, F.Reining, L.Godby, R.Onida, G.Hamann, D.R. and Allan, D.C.Z. Kristallogr. 220 (2005) p. 558.CrossRefGoogle Scholar
6Stixrude, L. and Cohen, R.E.Geophys. Res. Lett. 22 (1995) p.125.CrossRefGoogle Scholar
7McDonough, J.D.C. and Sun, S.S.Chem. Geol. 120 (1995) p.233.Google Scholar
8Birch, F.J.Geophys. Res. 69 (1964) p.4377.CrossRefGoogle Scholar
9Nguyen, J.H. and Holmes, N.C.Nature 27 (2004) p.427.Google Scholar
10.Voĉadlo, L., Alfe, D.Gillan, M. and Price, G.P.Phys. Earth Planet. Int. 26 (2000) p.123.Google Scholar
11. Soderlind, P.Moriarty, J.A. and Wills, J.M.Phys. Rev. B 53 (1996) p.14063.CrossRefGoogle Scholar
12Voĉadlo, L., Alfe, D.Gillan, M.J. and Price, G.D.Phys. Earth Planet. Int. 117 (2000) p.123.CrossRefGoogle Scholar
13Mao, H.K.Xu, J.Struzhkin, V.V.Shu, J.Hemley, R.J.Sturhahn, W.Hu, M.Y.Alp, E.E.Voĉadlo, L., Price, G.D.Gillan, M.J.Schwoerer-Bohning, M., Hausermann, D.Eng, P.Shen, G.Giefers, H.Lubbers, R. and Wortmann, G.Science 292 (2001) p.914.CrossRefGoogle Scholar
14Brown, M.J.Geophys. Res. Lett. 28 (2001) p.4339.CrossRefGoogle Scholar
15Petry, W.J.Phys. IV 5 (1995) p.15.Google Scholar
16Trampenau, J.Heiming, A.Petry, W.Alba, M.Herzig, C.Miekeley, W. and Schober, H.R.Phys. Rev. B 43 (1991) p.10963.CrossRefGoogle Scholar
17Voĉadlo, L., Gillan, M.J.Wood, I.G.Brodholt, J.P. and Price, G.D.Nature 424 (2003) p.536.Google Scholar
18Voĉadlo, L., Price, G.D. and Wood, I.G.Acta Crystallogr., Sect B: Struct. Sci. 55 (1999) p. 484.Google Scholar
19Dobson, D.P.Voĉadlo, L., Am. Mineral. 87 (2002) p.784.CrossRefGoogle Scholar
20Lin, J.F.Heinz, D.L.Campbell, A.J. mantle and Devine, J.M. and Shen, G.Y.Science 295 (2002) p.313.CrossRefGoogle Scholar
21Creager, K.C.Nature 356 (1992) p.309.Google Scholar
22Song, X.D. and Helmberger, D.V.Geophys. Res. Lett. 20 (1993) p.2591.Google Scholar
23Song, X.D. and Helmberger, D.V.Science 282 (1998) p.924.CrossRefGoogle Scholar
24Song, X.D. and Xu, X.X.Geophys. Res. Lett. 29 (2002).CrossRefGoogle Scholar
25Beghein, C. and Trampert, J.Science 299 (2003) p.552.Google Scholar
26Yoshida, S.Sumita, I. and Kumazawa, M.Geophys, J.. Res.: Solid Earth 101 (1996) p. 28085.Google Scholar
27Buffett, B.A. and Wenk, H.R.Nature 413 (2001) p.60.CrossRefGoogle Scholar
28Alfe, D.Gillan, M.J. and Price, G.D.Nature 405 (2000) p.172.Google Scholar
29Poirier, J.-P.Geophys. J. 92 (1988) p.99.CrossRefGoogle Scholar
30Wijs, G.A. de, Kresse, G.Dobson, L.Alfe, D.Gillan, M.J. and Price, G.D.Nature 392 (1998) p.805.CrossRefGoogle Scholar
31Alfe, D. and Gillan, M.J.Phys. Rev. B 58 (1998) p.8248.CrossRefGoogle Scholar
32Voĉadlo, L., Price, G.D. and Gillan, M.J.Phys. Earth Planet. Int. 120 (2000) p. 145.Google Scholar
33Wentzcovitch, R.M.Martins, J.L. and Price, G.D.Phys. Rev. Lett. 70 (1993) p.3947.CrossRefGoogle Scholar
34Stixrude, L. and Cohen, R.E.Nature 364 (1993) p.613.CrossRefGoogle Scholar
35Orlando, P., and Saunders, V.R.Phys. Chem. Miner. 20 (1993) p.407.Google Scholar
36Wentzcovitch, R.Ross, N.L. and Price, G.D.Phys. Earth Planet. Int. 90 (1995) p.101.CrossRefGoogle Scholar
37Oganov, A.R.Brodholt, J.P. and Price, G.D.Earth Planet. Sci. Lett. 184 (2001) p.555.Google Scholar
38Oganov, A.R.Brodholt, J.P. and Price, G.D.Nature 411 (2001) p.934.Google Scholar
39Wentzcovitch, R.M.Karki, B.B.Cococ-cioni, M., and Gironcoli, S. de, Phys. Rev. Lett. 92 (2004).Google Scholar
40Trampert, J., Deschamps, F.Resovsky, J., and Yuen, D.Science 306 (2004) p.853.Google Scholar
41Brodholt, J.P.Am. Mineral. 82 (1997) p.1049.Google Scholar
42Janney, D.E. and Banfield, J.F.Am. Mineral. 83 (1998) p.799.Google Scholar
43Bell, D.R. and Rossman, G.R.Science 255 (1992) p.1391.Google Scholar
44McConnell, J.D.C.Lin, J.S. and Heine, V.Phys. Chem. Mineral. 22 (1995) p.357.Google Scholar
45Brodholt, J.P. and Refson, K.J. Geophys. Res. 105 (2000) p.18977.CrossRefGoogle Scholar
46Zhang, J. and Weidner, D.J.Science 284 (1999) p.782.Google Scholar
47Yamamoto, T.Yuen, D.A. and Ebisuzaki, T.Earth Planet. Sci. Lett. 206 (2003) p.617.Google Scholar
48Brodholt, J.P.Nature 207 (2000) p. 620.Google Scholar
49Walter, M.J.Kubo, A.Yoshino, T.Brod-holt, J., Koga, K.T. and Ohishi, Y.Earth Planet. Sci. Lett. 222 (2004) p.501.Google Scholar
50Chao, B.Eos: Trans. Amer. Geophys. Union 81 (2000) p.46.Google Scholar
51Wysession, M.E.Lay, T.Revenaugh, J.Williams, Q.Garnero, E.J.Jeanloz, R. and Kellogg, L.H. in The Core-Mantle Boundary Vol. 28, edited by Gurnis, M.Wysession, M.E.Knittle, E. and Buffett, B.A. (American Geophysical Union, Washington, DC, 1998) p.273.Google Scholar
52Sidorin, I.Gurnis, M. and Helmberger, D.V.Science 286 (1999) p.1326.CrossRefGoogle Scholar
53Sidorin, I.Gurnis, M. and Helmberger, D.V.J. Geophys. Res.: Solid Earth 104 (1999) p. 15005.Google Scholar
54Murakami, M.Hirose, K.Kawamura, K.Sata, N. and Ohishi, Y.Science 304 (2004) p.855.Google Scholar
55Oganov, A. and Ono, S.Nature 430 (2004) p.445.Google Scholar
56Tsuchiya, T.Tsuchiya, J.Umemoto, K. and Wentzcovitch, R.M.Earth Planet. Sci. Lett. 224 (2004) p.241.Google Scholar
57Iitaka, T.Hirose, K.Kawamura, K. and Murakami, M.Nature 430 (2004) p.442.Google Scholar
58Tsuchiya, T.Tsuchiya, J.Umemoto, K. and Wentzcovitch, R.M.Geophys. Res. Lett. 31 L14603 (2004).Google Scholar
59Wookey, J.Stackhouse, S.Kendall, J.M.Brodholt, J. and Price, G.D.Nature 438 (2005) p.1004.Google Scholar
60Stackhouse, D.S.Brodholt, J.P. and Price, G.D.Geophys. Res. Lett. 32 (2005) article No. L13305.Google Scholar
61Stackhouse, S.Brodholt, J.P. and Price, G.D.Geophys. Res. Lett. 33 (2006) article No. L01304.Google Scholar
62Akber-Knutson, S., Steinle-Neumann, G., and Asimow, P.D.Geophys. Res. Lett. 32 (2005) article No.L14303.CrossRefGoogle Scholar
63Caracas, R. and Cohen, R.E.Geophys. Res. Lett. 32 (2005) article No.L16310.Google Scholar
64Jung, D.Y. and Oganov, A.R.Phys. Chem. Miner. R. 32 (2005) p.146.Google Scholar
65Harris, D.J.Brodholt, J.P. and Sherman, D.M.J.Phys. Chem. B 107 (2003) p.9056.CrossRefGoogle Scholar
66Sherman, D.M.Geochim. Cosmochim. Acta 69 (2005) p.3249.Google Scholar
67Peacock, C.L. and Sherman, D.M.Geochim. Cosmochim. Acta 68 (2004) p.2623.Google Scholar
68Stixrude, L. and Peacor, D.R.Nature 420 (2002) p.165.CrossRefGoogle Scholar