Abstract
We outline recent developments of theoretical methodology for first-principles simulations of alloys at high pressure. Particular attention will be paid to the techniques for a treatment of solution phases. Limitations of the present-stage theory are discussed, and a necessity of having a close collaboration between theory and experiment are emphasized. We show several examples where the collaboration leads to new discoveries important for physical and geophysical communities.
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References
Abrikosov, I.A. and Skriver, H.L., Self-consistent linear-muffin-tin-orbitals coherent-potential technique for bulk and surface calculations: Cu-Ni, Ag-Pd, and Au-Pt random alloys. 1993, Phys. Rev. B. 47: 16532.
Abrikosov I.A., Niklasson A.M.N., Simak S.I., Johansson B., Ruban A.V., and Skriver H.L., 1996, Order- N Green(s function technique for local environment effects in alloys. Phys. Rev. Lett. 76: 4203.
Dubrovinsky, L.S., Dubrovinskaia, N.A., Crichton, W.A., Mikhaylushkin, A.S., Simak, S.I., Abrikosov, I.A., de Almeida, J.S., Ahuja, R., Luo, W., and Johansson, B., 2007, Noblest of all metals is structurally unstable at high pressure.Phys. Rev. Lett. 98: 045503.
Dubrovinsky, L., Dubrovinskaia, N., Kantor, I., Crichton, W.A., Dmitriev, V., Prakapenka, V., Shen, G., Vitos, L., Ahuja, R., Johansson, B., and Abrikosov, I.A., 2005, Beating the miscibility barrier between iron group elements and magnesium by high-pressure alloying Phys. Rev. Lett. 95: 245502.
Dubrovinsky, L., Dubrovinskaia, N., Langenhorst, F., Dobson, D., Rubie, D., Gessmann, C., Abrikosov, I.A., Johansson, B., Baykov, V.I., Vitos, L., Le Bihan, T., Crichton, W.A., Dmitriev, V., and Weber, H.-P., 2003, Iron-silica interaction at extreme conditions and the electrically conducting layer at the base of Earth's mantle. Nature 422: 58.
Dubrovinsky, L., Dubrovinskaia, N., Narygina, O., Kuznetzov, A., Prakapenka, V., Vitos, L., Johansson, B., Mikhaylushkin, A.S., Simak, S.I., and Abrikosov, I.A., 2007, Body-centered cubic iron-nickel alloy in earth(s core.Science 316: 1880.
Ducastelle, F., 1991, Order and Phase Stability in Alloys, North-Holland, Amsterdam.
Geng, H.Y., Chen, N.X., and Sluiter, M.H.F., 2004, First-principles equation of state and phase stability for the Ni-Al system under high pressures. Phys. Rev. B. 70: 094203.
Gillan, M.J., Alfè, D., Brodholt, J., Vočadlo, L., and Price, G.D., 2006, First-principles modelling of Earth and planetary materials at high pressures and temperatures. Rep. Prog. Phys. 69: 2365.
Lee, K.K.M. and Steinle-Neumann, G., 2006, High-pressure alloying of iron and xenon: “Missing” Xe in the Earth(s core? J. Geophys. Res.—Solid Earth, 111: B02202.
Lee, K.K.M., Steinle-Neumann, G., and Jeanloz, R., 2004, Ab-initio high-pressure alloying of iron and potassium: Implications for the Earth(s core. Geophys. Res. Lett. 31: L11603.
Martin, R.M., 2004, Electronic Structure. Basic Theory and Practical Methods, Cambridge University Press, Cambridge.
Massalski, T.B., 1996, Structure and Stability of Alloys, in Physical Metallurgy, fourth, revised and enhanced edition, vol. 1, eds. R.W. Cahn and P. Haasent, North-Holland, Amsterdam, pp 135–204.
Mikhaylushkin, A.S., Simak, S.I., Johansson, B., and Häussermann, U., 2005, Electron-concentration and pressure-induced structural changes in the alloys In1−xXx (X=Cd,Sn). Phys. Rev. B. 72: 134202.
Pettifor, D.G., 1995, Bonding and Structures of Molecules and Solids, Clarendon Press, Oxford.
Ruban, A.V. and Skriver, H.L., 1999, Calculated surface segregation in transition metal alloys. Comput. Mater. Sci. 15: 119.
Ruban, A.V. and Abrikosov, I.A., 2008, Configurational thermodynamics of alloys from first principles: Effective cluster interactions. Rep. Prog. Phys. 71: 046501.
Sluiter, M.H.F., Watanabe, Y., de Fontaine, D., and Kawazoe, Y., 1996, First-principles calculation of the pressure dependence of phase equilibria in the Al-Li system. Phys. Rev. B. 53: 6137.
Vitos, L., Abrikosov, I.A., and Johansson, B., 2001, Anisotropic lattice distortions in random alloys from first-principles theory. Phys. Rev. Lett. 87: 156401.
Zunger, A., Wei, S.H., Ferreira, L.G., and Bernard, J.E., 1990, Special quasirandom structures. Phys. Rev. Lett. 65: 353.
Acknowledgments
We would like to thank the Swedish Research Council (VR), the Swedish Foundation for Strategic Research (SSF) and the Göran Gustafsson Foundation for Research in Natural Sciences and Medicine for financial support.
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Abrikosov, I.A. (2010). First-Principles Simulations of Alloy Thermodynamics in Megabar Pressure Range. In: Boldyreva, E., Dera, P. (eds) High-Pressure Crystallography. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-9258-8_27
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DOI: https://doi.org/10.1007/978-90-481-9258-8_27
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