Ab-initio simulations of magnetic iron sulphides.

Wells, S. and Alfe, D. and Blanchard, L. and Brodholt, J. and Calleja, M. and Catlow, R. and Price, D. and Tyler, R. and Wright, K. (2005) Ab-initio simulations of magnetic iron sulphides. Molecular Simulation, 31. pp. 379-384. DOI https://doi.org/10.1080/08927020500066361

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We present the results of simulations, using density functional theory (DFT) with generalized gradient corrections (GGA), on the troilite (FeS), pyrrhotite (Fe1-xS) and MnP phases of FeS. The values obtained for the cell parameters and c/a ratio of troilite accurate to within 1% of those determined by experiment, a significant improvement on previous simulations. Energy-volume curves for FeS in the troilite and MnP structures indicate a pressure-induced transition at 4 GPa (experimentally observed at 3.4 GPa). Comparison of spin-polarised and non-spin-polarised simulations of the troilite structure demonstrate the significance of magnetostructural effects in determining the c/a ratio and shed light on the magnetic and volume collapse of FeS on its transition from the MnP to a monoclinic structure at 6.7 GPa. Simulations of different (001) surface terminations of troilite indicate that stable surfaces are characterised by triangles of iron atoms “capped” with a sulphur atom.

Item Type: Article
Uncontrolled Keywords: 2005 AREP 2005 P IA48
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Molecular Simulation
Volume: 31
Page Range: pp. 379-384
Identification Number: https://doi.org/10.1080/08927020500066361
Depositing User: Sarah Humbert
Date Deposited: 12 Aug 2010 15:15
Last Modified: 23 Jul 2013 10:00
URI: http://eprints.esc.cam.ac.uk/id/eprint/1875

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