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Aluminum carbide is a refractory material used in a variety of technical fields

wallpapers News 2021-05-08
The problem of substance stability is solved by the determination of thermodynamic properties. In many applications, the analysis of the characteristics of any system is of fundamental and technical importance.
For aluminum carbide, the experimental heats of formation vary greatly from -0.187 eV/ atom to -0.363 eV/ atom, making it difficult to use this experimental information for any reactivity assessment. Here, we demonstrate that Density Functional Theory (DFT), with its recently developed Strong Constraints and Appropriate Norms (SCAN) capability, is particularly powerful for the critical evaluation of these experimental data. To have a more complete description of the thermodynamic properties.
We also use harmonics to determine the relationship between its heat capacity and temperature and the quasi-harmonic approximation. Furthermore, in order to select the most efficient approximation, we use differential scanning calorimetry (DSC) to return to the experimental background and measure this quantity at constant pressure up to a very high temperature, i.e. 850K.
Aluminum carbide is a refractory material used in a variety of technical fields. It is a potential carbothermal reduction stable phase of alumina. It may be the product of a reaction between aluminum and silicon carbide. In the Y-Al-Si31 C-O system, aluminum carbide also exists in selected composite ceramics. In addition, aluminum carbide is an important phase in aluminum matrix composites. Recently, several authors have reported on its strengthening effects. The formation of aluminum carbide is most widely associated with the serious degradation of composite properties. For example, during machining, aluminum carbide may form at the matrix/reinforcer interface, dissolve to strengthen and cause brittleness. Finally, aluminum carbide is a semiconductor material that can be used in electronic components such as diodes. In order to control phase stability and synthesis conditions, a comprehensive understanding of the thermodynamic properties of solid aluminum carbide is necessary. The heat of formation, the heat capacity, the constant pressure and the Gibbs energy have been studied in depth for the last 120 years, but surprisingly, the reported experimental values show great differences. Standard calorimetry from different experimental techniques involves a variety of calorimetry
Methods Combustion method, acid solution method and direct reaction method were used.
More recently, the DFT has been used as part of a computationally efficient method that can accurately determine the structural properties and formation energies of many compounds. In addition, in the absence of experimental data, this method should also be used to predict new materials or differences or controversies in experiments. The DFT and the PBE generalized gradient approximation for its exchange-correlation energy are the most common methods due to their relatively cheap calculation cost and reasonable accuracy.

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