Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery

Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery

3 January 2024 | Simon Divilov, Hagen Eckert, David Hicks, Corey Oses, Cormac Toher, Rico Friedrich, Marco Estes, Michael J. Mehl, Adam C. Zettl, Yoav Lederer, Eva Zurek, Jon-Paul Maria, Donald W. Brenner, Xiomara Campilongo, Suzana Filipović, William G. Fahrenholz, Caillin J. Ryan, Christopher M. DeSalle, Ryan J. Crealese, Douglas E. Wolfe, Arrigo Calzolari, Stefano Curtarolo
The paper introduces a new descriptor called the Disordered Enthalpy–Entropy Descriptor (DEED) to improve the discovery of high-entropy ceramics. DEED captures the balance between entropy gains and enthalpy costs, enabling the classification of functional synthesizability of multicomponent ceramics. The descriptor is designed to be computationally efficient, using a convolutional algorithm that reduces the number of configurations required for complex solid solutions. The authors validate DEED through experimental synthesis of new single-phase high-entropy carbonitrides and borides, demonstrating its accuracy and reliability. DEED also provides insights into microstructure formation in multiphase systems, making it a valuable tool for predicting the functional synthesizability of high-entropy ceramics. The method is integrated into the AFLOW computational ecosystem, offering a comprehensive approach to discovering novel high-entropy materials.The paper introduces a new descriptor called the Disordered Enthalpy–Entropy Descriptor (DEED) to improve the discovery of high-entropy ceramics. DEED captures the balance between entropy gains and enthalpy costs, enabling the classification of functional synthesizability of multicomponent ceramics. The descriptor is designed to be computationally efficient, using a convolutional algorithm that reduces the number of configurations required for complex solid solutions. The authors validate DEED through experimental synthesis of new single-phase high-entropy carbonitrides and borides, demonstrating its accuracy and reliability. DEED also provides insights into microstructure formation in multiphase systems, making it a valuable tool for predicting the functional synthesizability of high-entropy ceramics. The method is integrated into the AFLOW computational ecosystem, offering a comprehensive approach to discovering novel high-entropy materials.
Reach us at info@study.space