4.6 Article

Electronic, elastic and thermal properties of hexagonal TM5Si3N investigated by first-principles calculations

期刊

VACUUM
卷 214, 期 -, 页码 -

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PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.vacuum.2023.112232

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First-principles calculations; Elastic properties; Thermal conductivity; Anisotropy; TM5Si3N

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In this study, the structural, electrical, elastic, and thermal properties of TM5Si3N (TM = V, Nb, and Ta) Nowotny phase were investigated using first-principles calculations. The results indicate that TM5Si3N Nowotny phases are dynamically and thermodynamically stable. The TM5Si3N compound forms strong TM-Si and TM-N bonds due to the hybridization between TM-d state and Si-p and N-p states. The elastic modulus and thermal conductivity of TM5Si3N were found to be anisotropic with different magnitudes for different elements.
During the current study, structural, electrical, elastic, and thermal properties of TM5Si3N (TM = V, Nb, and Ta) Nowotny phase were researched using first-principles calculations. The calculated formation enthalpies and phonon dispersion spectrums of these TM5Si3N Nowotny phases indicate that they are dynamically and thermodynamically stable. Because of the strong hybridization between TM-d state and Si-p and N-p states, TM5Si3N can form TM-Si and TM-N bonds. The obtained elastic anisotropy indexes, two-dimensional (2D) planar projection, and three-dimensional (3D) surface constructions demonstrate that the elastic modulus of TM5Si3N is anisotropic, and the order of elastic anisotropy is Ta5Si3N > Nb5Si3N > V5Si3N. In addition, the minimum thermal conductivity of TM5Si3N was calculated using the Clarke's and Cahill's models, which was found to be anisotropic and in the following order of Ta5Si3N > Nb5Si3N > V5Si3N.

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