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Iron sulfide (FeS) was investigated using first-principles calculations up to a pressure of 400 GPa. A number Of new phase transitions were found. An antiferromagnetic MnP-type structure, FeS 11, was confirmed to be stable at low pressures, whereas at high pressures (40-135 GPa) we find a new stable phase, with a nonmagnetic MnP-type structure, FeS VI. The observed first-order change in the cell shape between the two phases can be explained by the difference in magnetic configurations. The calculated cell Parameters, atomic coordinates, and bulk modulus of non-magnetic MnP-type phase are consistent with those determined from experiment. The upper pressure limit of the stability of the non-magnetic MnP-type phase was calculated to be 135 GPa. A hitherto unsuspected phase transition from the non-magnetic MnP-type to a phase with Primin symmetry, FeS VII, was identified using the evolutionary crystal structure prediction (USPEX) method. The structure of the Pmmn phase has no known analogues, but can be described as a distortion of the NaCl-type structure. The Pmmn phase with the distorted NaCl-type structure is stable from 135 GPa at least up to 400 GPa. According to previous experiments and the present study, the transition sequence of FeS at low temperatures is as follows: troilite -> antiferromagnetic MnP-type phase -> monoclinic phase -> nonmagnetic MnP-type phase 4 Pmmn phase. The calculated volume reduction from the monoclinic to the nonmagnetic MnP-type phase is 1.0% at 40 GPa, which is in good agreement with experimental observations. The Calculated volume reduction from the non-magnetic MnP-type to the Pmmn phase is 3.7% at 135 GPa. (C) 2008 Elsevier B.V. All rights reserved. |
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