Cálculo da condutividade térmica do Argônio sólido puro e com defeito pontual
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2008-03-14
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Universidade Federal de Goiás
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In this work, using the Green-Kubo method combined with Molecular Dynamic (DM), we
calculate the thermal conductivity of a solid Argon "free of defects"and with point defect present, for temperatures varying from 10 up to 60 K at density 22,3 ml/mol. The obtained results are in good agreement with the available theoretical and experimental results in the limites of low and high temperatures, but with some discrepances in about 15 % for intermediate values of temperatures. The purpose to include point defects with the objective of correction of the simulational results to compare with experimental measuremments for intermediate temperatues had not the expected e?ect. However, we believe that it should be due to the fact that the density used in the simulation for the point defect is high based on the experimental estimates of point defect density in this system. Our results suggest that the Green-Kubo method combined with Molecular Dynamics is a powerful tool to calculate the thermal conductivity of solids at high temperatures. With the construction of accurate and reliable interatomic potentials to describe more complex materials, such as high temperature ceramic and minerals at extreme condiction of pressure and temperature, this method could soon become very useful to calculate thermal conductivity in materials where the access to experimental data is hard.
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TRINDADE, Ranyere Deyler. Cálculo da condutividade térmica do Argônio sólido puro e com defeito pontual. 2008. 51 F. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2008.