Ab-initio simulations of magnetic iron sulphides

S. Wells, D. Alfe, L. Blanchard, J. Brodholt, M. Calleja, R. Catlow, D. Price, R. Tyler, K. Wright

Research output: Contribution to journalArticle

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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.
Original languageEnglish
Pages (from-to)379-384
JournalMolecular Simulation
Volume31
Issue number5
DOIs
Publication statusPublished - 1 Apr 2005

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troilite
Sulfides
Iron
sulfides
iron
Atoms
Sulfur
Density functional theory
Simulation
simulation
Generalized Gradient
sheds
Density Functional
pyrrhotite
Termination
Triangle
triangles
Experiments
atoms
sulfur

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Wells, S., Alfe, D., Blanchard, L., Brodholt, J., Calleja, M., Catlow, R., ... Wright, K. (2005). Ab-initio simulations of magnetic iron sulphides. Molecular Simulation, 31(5), 379-384. https://doi.org/10.1080/08927020500066361

Ab-initio simulations of magnetic iron sulphides. / Wells, S.; Alfe, D.; Blanchard, L.; Brodholt, J.; Calleja, M.; Catlow, R.; Price, D.; Tyler, R.; Wright, K.

In: Molecular Simulation, Vol. 31, No. 5, 01.04.2005, p. 379-384.

Research output: Contribution to journalArticle

Wells, S, Alfe, D, Blanchard, L, Brodholt, J, Calleja, M, Catlow, R, Price, D, Tyler, R & Wright, K 2005, 'Ab-initio simulations of magnetic iron sulphides', Molecular Simulation, vol. 31, no. 5, pp. 379-384. https://doi.org/10.1080/08927020500066361
Wells S, Alfe D, Blanchard L, Brodholt J, Calleja M, Catlow R et al. Ab-initio simulations of magnetic iron sulphides. Molecular Simulation. 2005 Apr 1;31(5):379-384. https://doi.org/10.1080/08927020500066361
Wells, S. ; Alfe, D. ; Blanchard, L. ; Brodholt, J. ; Calleja, M. ; Catlow, R. ; Price, D. ; Tyler, R. ; Wright, K. / Ab-initio simulations of magnetic iron sulphides. In: Molecular Simulation. 2005 ; Vol. 31, No. 5. pp. 379-384.
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AU - Wells, S.

AU - Alfe, D.

AU - Blanchard, L.

AU - Brodholt, J.

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AU - Catlow, R.

AU - Price, D.

AU - Tyler, R.

AU - Wright, K.

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N2 - 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.

AB - 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.

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