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

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• 作者：H. Langueur ; K. Kassali
• 关键词：Alloys ; DFT ; DFPT ; Elastic constant ; Phonon ; SiC compounds ; Thermodynamic
• 刊名：International Journal of Thermophysics
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：38
• 期：3
• 全文大小：882KB
• 刊物类别：Physics and Astronomy
• 刊物主题：Condensed Matter Physics; Classical Mechanics; Industrial Chemistry/Chemical Engineering; Physical Chemistry;
• 出版者：Springer US
• ISSN：1572-9567
• 卷排序：38

文摘

Using a density functional scheme, for the first time the carbon dependence on the structural, dynamic, thermodynamic, and dynamic properties of \(\hbox {Si}_{1-x}\hbox {C}_{x} \) 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 \(C_{11}\), \(C_{12}\), and \(C_{44}\) and the carbon concentration (x). The behavior of the acoustical and optical phonon frequencies at high-symmetry points \(\varGamma \), 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 \(\hbox {Si}_{1-x}\hbox {C}_{x }\) compounds.