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Journal of Materials Science
Erschienen in: Journal of Materials Science 4/2018

16.10.2017 | Metals

Theoretical investigations of group IV alloys in the Lonsdaleite phase

verfasst von: Qingyang Fan, Changchun Chai, Qun Wei, Kaiqiang Wong, Yuqian Liu, Yintang Yang

Erschienen in: Journal of Materials Science | Ausgabe 4/2018

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Abstract

The structural, elastic, elastic anisotropic, thermodynamic and electronic properties of Lonsdaleite C, Si and Ge and Lonsdaleite C–Si and Si–Ge alloys are investigated using density functional theory. The elastic anisotropy calculations show that the Lonsdaleite C0.25Si0.75 alloy has the greatest anisotropy in Poisson’s ratio, shear modulus, bulk modulus and Young’s modulus. Through the mixing of carbon and silicon and silicon and germanium at certain proportions, Lonsdaleite C0.25Si0.75 with metallic properties and Lonsdaleite Si0.25Ge0.75 with a direct band gap are obtained, where Lonsdaleite Si0.25Ge0.75 is a narrow direct band gap semiconductor with a band gap of 0.76 eV at the HSE06 hybrid functional level. The minimum thermal conductivity calculations on Lonsdaleite C–Si and Si–Ge alloys show that the minimum thermal conductivities of Lonsdaleite C0.75Si0.25 and Lonsdaleite C0.5Si0.5 are greater than that of diamond C, and the minimum thermal conductivities of Lonsdaleite C–Si and Si–Ge alloys in different directions are also investigated.
Vorheriger Artikel Transformation from non-isothermal to isothermal tempering of steel based on isoconversional method
Nächster Artikel A whole pattern iterative refinement method for powder X-ray diffraction spectra of two-phase coherent alloys

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Metadaten
Titel
Theoretical investigations of group IV alloys in the Lonsdaleite phase
verfasst von
Qingyang Fan
Changchun Chai
Qun Wei
Kaiqiang Wong
Yuqian Liu
Yintang Yang
Publikationsdatum
16.10.2017
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 4/2018
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-017-1681-6

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