Density Functional Study of the Carbon Dependence of the Structural, Mechanic, Thermodynamic, and Dynamic Properties of SiC Alloys

Abstract

Using a density functional scheme, for the first time the carbon dependence on the structural, dynamic, thermodynamic, and dynamic properties of Si 1-xC x alloys (x= 0.0 to 1.0 in steps of 0.125) has been investigated. The structural properties of these materials, in particular, the composition dependence of the lattice parameter and bulk modulus, are in excellent agreement with experimental data and follow a quadratic law in (x). A nonlinear relationship is found between the elastic constants C11, C12, and C44 and the carbon concentration (x). The behavior of the acoustical and optical phonon frequencies at high-symmetry points Γ, X, and L is predicted. Through the quasi-harmonic Debye model, in which the photonic effects are taken into account, the Debye temperature, the heat capacity, the Helmholtz free energy, the internal energy, and the entropy are determined for the Si 1-xC x compounds.