High-entropy ceramic thermal protection material design method based on electronic structure cooperation

Abstract

The invention relates to a high-entropy ceramic thermal protection material design method based on electronic structure cooperation. The method comprises the steps pf determining components in a target high-entropy ceramic thermal protection material component system; obtaining a crystal structure and an atom occupation initial value of each component of the target high-entropy ceramic heatproof material; calculating an electronic structure of each component of the target high-entropy ceramic heat-proof material to obtain a bonding orbit spare state density integral or a reverse bonding orbit(occupied) state density integral of each component of the target high-entropy ceramic heat-proof material as an optimization control constraint parameter; establishing an optimization equation set according to the optimization control constraint parameter, the atomic component content and the optimization control variable of each component of the target high-entropy ceramic heatproof material; and solving the optimization equation set to obtain the optimal atomic group content value of each component of the target high-entropy ceramic heatproof material and the control variable value under the optimal component. The method can realize efficient, rapid and low-cost global optimization of the quantitative formula of the high-entropy ceramic thermal protection material.

Description

technical field [0001] The invention provides a design method for high-entropy ceramic thermal protection materials based on electronic structure coordination, and belongs to the technical field of thermal protection materials. Background technique [0002] With the continuous improvement of the flight speed of aerospace vehicles, the aerodynamic heating heat flux caused by the impact of high-speed gas and the aircraft wall is getting higher and higher. High-entropy ceramic-based thermal protection materials have better high-temperature mechanics and oxidation resistance than metal and polymer materials. The performance makes high-entropy ceramic-based thermal protection materials more and more widely used in modern aircraft. [0003] At present, due to the lack of basic methods and models, the design of complex component high-entropy ceramic thermal protection materials basically relies on the experience of R&D personnel and adopts trial and error methods to carry out resea...

AI Technical Summary

Problems solved by technology

[0004] The design of high-entropy ceramic heat-resistant materials based on the trial-and-error method not only relies on the researchers' previous experience, but also usually requires large experimental samples, and the experimental samples increase geometrically with the increase in the number of high-entropy components, resulting in new high-entropy ceramics. The cost of research on heat-resistant materials is extremely high and the cycle is extremely long; on the other hand, because the initial sample selection is heavily dependent on the initial value given by the researcher, the high-entropy ceramic heat-resistant materials obtained by trial and error are often not the optimal system, and sometimes even will miss the important good high entropy ceramic ratio

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