Lattice Dynamics of Defects and Thermal Properties of 3C-SiC

  • D. N. Talwar
Part of the Springer Series in Materials Science book series (SSMATERIALS, volume 73)

Abstract

Using a realistic theoretical scheme, a comprehensive study of the lattice dynamics of defects in 3C-SiC and of the thermal properties of that material is presented. For the perfect compound, the data on lattice constants, elastic constants, and high-symmetry phonon modes have allowed us to optimize the parameters of the lattice-dynamical model to obtain accurate values of the phonon dispersions, the one-phonon density of states, the mode Grüneisen parameters % MathType!Translator!2!1!AMS LaTeX.tdl!AMSLaTeX! % MathType!MTEF!2!1!+- % feaagCart1ev2aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn % hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqr1ngB % PrgifHhDYfgasaacH8srps0lbbf9q8WrFfeuY-Hhbbf9v8qqaqFr0x % c9pk0xbba9q8WqFfea0-yr0RYxir-Jbba9q8aq0-yq-He9q8qqQ8fr % Fve9Fve9Ff0dmeaabaqaciGacaGaaeqabaWaaeaaeaaakeaaiiaacq % WFZoWzdaqadaqaamaaFiaabaGaamyCaaGaay51GaaacaGLOaGaayzk % aaaaaa!3D88! \[\gamma \left( {\overrightarrow q } \right)\]% MathType!End!2!1!, the specific heat C v (T), and the thermal expansion coefficient α(T) within the quasi-harmonic approximation. Despite a small softening of the TA modes in 3C-SiC, the variation of α(T) with temperature is seen to be much like that of C v (T), and unlike silicon and most other tetrahedrally coordinated materials, it exhibits no negative values at lower temperatures. The lattice-dynamical behavior of isolated and complex defect centers in 3C-SiC is studied in the framework of a Green’s function technique. Theoretical results obtained for the characteristic vibrational modes of some prototypical centers are analyzed, compared, and discussed in relation to experimental results and first-principles calculations.

Keywords

Entropy Migration Anisotropy Carbide Europe 

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  • D. N. Talwar

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