Hello, everyone!
My project focuses on the decomposition of oxides under heating and pressure, and the oxides are mainly transition metal oxides, like Fe3O4, Fe2O3, or more complex oxide MnCr2O4. These oxides can be degraded under ultra-high temperature and certain pressure experimently. I wanna know if there're available computational methods could help me deal with the issue, or some concerned literatures?
Thanks a lot !
Honglin Zhang
You may possibly find useful the following reference, particularly while considering high temperature reactions of solids with gases or in vacuum: O. Kubaschewski, C.B. Alcock, P.J. Spencer, "Materials Thermochemistry", 6th ed., Pergamon Press, 1993.
Considering relatively simpler 'case studies' of thermolysis, may help as an introductory approach to more complex ones. ― Elsewhere at this forum, I have discussed the case of a gas mixture of H2 and He taken to a very high temperature, so that H2 dissociates (to some extent) in atomic hydrogen: https://www.researchgate.net/post/how_can_we_calculate_gamma_specific_heat_ratio_for_real_gas_chemical_non-equili/1
Dear Dr Queiroz,
thanks for your suggestions. I considered that the decomposition of gas is different from solid reactive decomposition. How do I find referential points from the H2 dissociate?
About predicting (estimating) the temperature dependency of the equilibrium constant based on thermochemical data, you may want to check my post elsewhere at this forum: https://www.researchgate.net/post/How_to_determine_coefficients_for_equilibrium_constants
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