Electronic structure, anisotropic elastic and thermal properties of the η phase Fe6W6C

• The anisotropy of shear and Young’s modulus of Fe6W6C are illustrated firstly.
• The mechanical properties of Fe6W6C are calculated within different functional.
• New method is applied to obtain 3D representation of the anisotropic thermal conductivity.
• We find Fe6W6C is a kind of low thermal conductivity ceramic.

The optimized structure, chemical bonding characteristics, elastic and thermal properties of Fe6W6C are investigated by the first principle calculations with and without dispersion-corrected methods combined with the quasi-harmonic approximation. The bonding behaviors of Fe6W6C are discussed by the density of states and Mulliken population analysis. Anisotropy of shear and Young’s moduli are characterized by three-dimensional surface contours and the planar projections on different planes. Anisotropy of the minimum thermal conductivity of Fe6W6C is discussed based on Cahill’s model and Clarke’s model and the values are 1.38 and 1.26 W m−1 K−1 predicted by these two models. Moreover, the 3D representation of the anisotropic thermal conductivity of Fe6W6C is obtained based on the Clarke’s model and anisotropic Young’s modulus.

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