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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Abstract
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 |
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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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