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Detailed Reference Information |
Persson, K., Bengtson, A., Ceder, G. and Morgan, D. (2006). Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fex)O system. Geophysical Research Letters 33: doi: 10.1029/2006GL026621. issn: 0094-8276. |
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We present ab initio calculations of the zero-temperature composition dependent spin transition pressures in rocksalt (B1) (Mg1-x,Fex)O. We predict that the spin transition pressure decreases with increasing Mg content, consistent with experimental results. At high-pressure, we find that the effective size of Mg is smaller than high-spin Fe but quite close to low-spin Fe, consistent with a simple compression argument for how Mg reduces the spin transition pressure. We also show that the spin transition is primarily driven by the volume difference between the high-spin and low-spin phases, rather than changes in the electronic structure with pressure. The volume contraction at the transition is found to depend non-monotonically on Fe content. For FeO we predict a B1 → iB8 transition at 63 GPa, consistent with previous results. However, we also predict an unexpected reverse transition of high-spin iB8 → low-spin B1 at approximately 400 GPa. |
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BACKGROUND DATA FILES |
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Abstract![](/images/icons/spacer.gif) |
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Keywords
Geodesy and Gravity, Earth's interior, composition and state (7207, 7208, 8105, 8124), Geomagnetism and Paleomagnetism, Rock and mineral magnetism, Mineral Physics, Equations of state, Mineral Physics, High-pressure behavior, Seismology, Mantle (1212, 1213, 8124) |
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Publisher
American Geophysical Union 2000 Florida Avenue N.W. Washington, D.C. 20009-1277 USA 1-202-462-6900 1-202-328-0566 service@agu.org |
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