Mechanical and Dynamic Stability of Complete and Nonstoichiometric 3C-SixCy from Ab Initio Calculations


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The energies of formation of vacancies in the carbon and silicon sublattices, the independent elastic constants, the all-round compression, shear and Young’s moduli, and the anisotropy coefficients are determined for the complete and nonstoichiometric cubic phases of 3C-SixCy (x, y = 1.0–0.75) by ab initio methods of the band theory. In the formalism of the density functional perturbation theory (DFPT), the phonon dispersion dependences are obtained for these phases (the comparison with the experiment is given for the complete phase). It is shown that the mechanical characteristics of the phases become strongly anisotropic upon the transition from 3C-SiC0.875 to 3C-SiC0.75. It is established from the analysis of the phonon dispersion curves that the 3C-SiC0.875 and 3C-SiC0.75 phases, in contrast to the complete 3C-SiC phase, are dynamically unstable at T = 0 K.

作者简介

I. Shein

Institute of Solid State Chemistry, Ural Branch

编辑信件的主要联系方式.
Email: shein@ihim.uran.ru
俄罗斯联邦, Yekaterinburg

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