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• W2023400424 abstract "Abstract X-ray powder-diffraction data recorded using different wave lengths as well as neutron powder diffraction data on Hägg carbide, χ -Fe 5 C 2 , were evaluated by Rietveld or Pawley refinements, respectively. Likewise, employing different starting models, first-principles calculations using density functional theory (DFT) involving structure optimisation with respect to energy were performed for χ -Fe 5 C 2 . The results from diffraction and DFT imply a crystal structure having a monoclinic C 2/ c symmetry with a quite regular (monocapped) trigonal-prismatic coordination of C by Fe atoms. The anisotropy of the microstrain broadening observed in the powder-diffraction patterns agrees with the anisotropy of the reciprocal Young’s module obtained from elastic constants calculated by DFT. The anisotropic microstrain broadening can to some degree, be modelled allowing for a triclinic distortion of the metric of χ -Fe 5 C 2 (deviation of the lattice angle γ from 90°) involving reflection spitting, which mimics the hkl -dependently broadened reflections. This distortion corresponds to the most compliant shear direction of the monoclinic χ -Fe 5 C 2 . The anisotropic microstrain broadening results from microstress induced e.g. by anisotropic thermal expansion inducing misfit between the grains, in association with the intrinsic anisotropic elastic compliance of χ -Fe 5 C 2 . This anisotropic microstrain broadening was likely the origin of previous proposals of triclinic P -1 space-group symmetry for the crystal structure of χ -Fe 5 C 2 , which is rejected in the present work." @default.
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• W2023400424 date "2012-02-17" @default.
• W2023400424 modified "2023-10-16" @default.
• W2023400424 title "Crystal structure determination of Hägg carbide, <i>χ</i>-Fe₅C₂ by first-principles calculations and Rietveld refinement" @default.
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• W2023400424 doi "https://doi.org/10.1524/zkri.2012.1490" @default.
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