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Computational Discovery

All articles tagged with #computational discovery

"Unlocking High-Entropy Ceramics: The Role of Enthalpy-Entropy Balance"
science-and-technology2 years ago

"Unlocking High-Entropy Ceramics: The Role of Enthalpy-Entropy Balance"

Researchers have developed a new descriptor called Disordered Enthalpy-Entropy Descriptor (DEED) to accelerate the discovery of high-entropy ceramics, which are promising materials for applications in extreme environments. DEED quantifies the functional synthesizability of materials by balancing entropic gain and enthalpy cost, allowing for rapid prescreening and prediction of new solid solutions. The descriptor has been validated by successfully predicting the synthesizability of various carbides, carbonitrides, and borides, demonstrating its reliability and potential to streamline the experimental process of materials discovery.