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Postperovskite phase equilibria in the MgSiO3-Al2O3 system.

ABSTRACT: We investigate high-P,T phase equilibria of the MgSiO(3)-Al(2)O(3) system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh(2)O(3)(II) phase, present calculations demonstrate that (i) dissolving Al(2)O(3) tends to decrease the postperovskite transition pressure of MgSiO(3) but the effect is not significant ( approximately -0.2 GPa/mol% Al(2)O(3)); (ii) Al(2)O(3) produces the narrow perovskite+postperovskite coexisting P,T area (approximately 1 GPa) for the pyrolitic concentration (x(Al2O3) approximately 6 mol%), which is sufficiently responsible to the deep-mantle D'' seismic discontinuity; (iii) the transition would be smeared (approximately 4 GPa) for the basaltic Al-rich composition (x(Al2O3) approximately 20 mol%), which is still seismically visible unless iron has significant effects; and last (iv) the perovskite structure spontaneously changes to the Rh(2)O(3)(II) with increasing the Al concentration involving small displacements of the Mg-site cations.

SUBMITTER: Tsuchiya J

PROVIDER: S-EPMC2614732 | biostudies-literature | 2008 Dec

REPOSITORIES: biostudies-literature

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Postperovskite phase equilibria in the MgSiO3-Al2O3 system.

Tsuchiya Jun J Tsuchiya Taku T

Proceedings of the National Academy of Sciences of the United States of America 20081126 49

We investigate high-P,T phase equilibria of the MgSiO(3)-Al(2)O(3) system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh(2)O(3)(II) phase, present calculations demonstrate that (i) dissolving Al(2)O(3) tends to decrease the postperovskite transition pressure of MgSiO(3) but the effect is not significant ( approximately -0.2 GPa/mol% Al(2 ...[more]

PMID: 19036928

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Project description:Although the general instability of the iron nitride γ'-Fe4N with respect to other phases at high pressure is well established, the actual type of phase transitions and equilibrium conditions of their occurrence are, as of yet, poorly investigated. In the present study, samples of γ'-Fe4N and mixtures of α Fe and γ'-Fe4N powders have been heat-treated at temperatures between 250 and 1000 °C and pressures between 2 and 8 GPa in a multi-anvil press, in order to investigate phase equilibria involving the γ' phase. Samples heat-treated at high-pressure conditions, were quenched, subsequently decompressed, and then analysed ex situ. Microstructure analysis is used to derive implications on the phase transformations during the heat treatments. Further, it is confirmed that the Fe-N phases in the target composition range are quenchable. Thus, phase proportions and chemical composition of the phases, determined from ex situ X-ray diffraction data, allowed conclusions about the phase equilibria at high-pressure conditions. Further, evidence for the low-temperature eutectoid decomposition γ'→α+ε' is presented for the first time. From the observed equilibria, a P-T projection of the univariant equilibria in the Fe-rich portion of the Fe-N system is derived, which features a quadruple point at 5 GPa and 375 °C, above which γ'-Fe4N is thermodynamically unstable. The experimental work is supplemented by ab initio calculations in order to discuss the relative phase stability and energy landscape in the Fe-N system, from the ground state to conditions accessible in the multi-anvil experiments. It is concluded that γ'-Fe4N, which is unstable with respect to other phases at 0 K (at any pressure), has to be entropically stabilised in order to occur as stable phase in the system. In view of the frequently reported metastable retention of the γ' phase during room temperature compression experiments, energetic and kinetic aspects of the polymorphic transition γ'⇌ε' are discussed.

Dataset Information

Postperovskite phase equilibria in the MgSiO3-Al2O3 system.

Publications

Postperovskite phase equilibria in the MgSiO3-Al2O3 system.

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