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Descriptor de entalpia-entropía desordenado para el descubrimiento de cerámicas de alta entropía
Simon Divilov1,2, Hagen Eckert1,2, David Hicks1,2
1Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA.
Nature
|January 3, 2024
Resumen
La cerámica de alta entropía ofrece funcionalidades mejoradas para entornos extremos. Un nuevo descriptor de entalpía-entropía desordenada (DEED) acelera su descubrimiento computacional, guiando los esfuerzos experimentales.
Área de la Ciencia:
- Ciencias de los materiales
- Ciencias de los materiales computacionales
- Química del estado sólido
Sus antecedentes:
- La creciente demanda de materiales con funcionalidades mejoradas en entornos extremos impulsa el interés en la cerámica de alta entropía.
- Los métodos experimentales tradicionales para descubrir cerámicas de alta entropía son lentos, lo que requiere enfoques teóricos más eficientes.
- Los métodos computacionales existentes, como el descriptor de capacidad de formación de entropía para carburos, tienen limitaciones en su amplia aplicabilidad.
Objetivo del estudio:
- Introducir un nuevo descriptivo, el descriptivo de entalpía-entropía desordenada (DEED), para predecir la sintetizabilidad de las cerámicas multicomponentes.
- Desarrollar un algoritmo computacional que reduzca significativamente los recursos requeridos para estos cálculos.
- Para guiar el descubrimiento experimental de nuevos carbonitruros y boruros de alta entropía monofásicos.
Principales métodos:
- Desarrollo del descriptor entalpia-entropía desordenado (DEED) para cuantificar el equilibrio entre entropía y entalpia.
- Implementación de un algoritmo convolucional para optimizar la eficiencia computacional.
- Integración del descriptor DEED y las herramientas computacionales en el ecosistema computacional AFLOW.
Principales resultados:
- El descriptor DEED clasifica con precisión la sintetizabilidad funcional de las cerámicas multicomponentes en diversas composiciones químicas y estructuras.
- El algoritmo convolucional reduce drásticamente los requisitos de recursos computacionales para el descubrimiento de materiales.
- DEED guía con éxito la identificación de posibles nuevos carbonitruros y boruros monofásicos de alta entropía.
Conclusiones:
- El descriptor DEED representa un avance significativo en la predicción teórica de la sintetizabilidad cerámica de alta entropía.
- El enfoque computacional desarrollado acelera el proceso de descubrimiento, superando las limitaciones de los métodos puramente experimentales.
- Este trabajo proporciona un recurso valioso para los investigadores que buscan nuevos materiales de alta entropía para aplicaciones exigentes.
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