Estimation of linear thermal expansion coefficient from cohesive energy obtained by ab-initio calculation of metals and ceramics

概要

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The cohesive energy was found to be nearly proportional to the melting point that has correlated empirically with the linear thermal expansion coefficient of solids. So, the relationship between the linear thermal expansion coefficient and the cohesive energy was examined at 295, 500, 1000 and 1200 K by using the experimental data of various metals, oxides, borides, carbides and nitrides. As a result, it was revealed that the linear thermal coefficient is inversely proportional to the cohesive energy. Therefore, there is a great possibility of evaluating the linear thermal expansion coefficient of these materials from the ab-initio calculation of the cohesive energy. This proposed method will be very practical and effective in designing new materials.