What is it about?
Thermal expansion and the temperature dependence of the compressibility of a crystal is discussed for a case study (the mineral beryl), from a theoretical point of view, within the limit of the so called quasi-harmonic approximation. First principles calculations, based on the discussed model, were able to correctly reproduce the available experimental data.
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Why is it important?
Even if the theory behind the thermal expansion of a crystal is very well know since decades, essentially wrong qualitative views, models and interpretations are still published on many papers and textbooks. Here a quantitative model, based on sound physics, is discussed and applied to the beryl case. Thermal expansion is seen as the effect of the thermal pressure due the phonon gas which is confined within the (quasi-harmonic) crystal.
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This page is a summary of: High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion, Physics and Chemistry of Minerals, September 2010, Springer Science + Business Media,
DOI: 10.1007/s00269-010-0398-8.
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Resources
Thermal expansion and compressibility of diamond
First principles computations of thermal expansion and compressibility of diamond. The calculated data do agree with the best available experimental measurements within the limit of the experimental errors. The success of the calculation mostly relies on the use of hybrid HF/DFT functionals (like WC1LYP).
Properties of minerals at high pressure and temperature
Presentation about thermo-elastic properties of minerals from a theoretical point of view. (SIMP meeting, 2010, Ferrara, Italy).
Academy of Science, 2014
Presentation given at the Academy of Science of Torino (Torino, 25/06/2014) concerning the ab initio calculation of thermal expansion and compressibility of minerals, for applications in the Earth Science field.
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