Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 38172364.
- Also identified by DOI 10.1038/s41586-023-06786-y and PMC identifier 10764291.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics<sup>1-3</sup>. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor<sup>4</sup>, most innovation has been slowly driven by experimental means<sup>1-3</sup>. Hence, advancement in the field needs more theoretical contributions. Here we introduce disordered enthalpy-entropy descriptor (DEED), a descriptor that captures the balance between entropy gains and enthalpy costs, allowing the correct classification of functional synthesizability of multicomponent ceramics, regardless of chemistry and structure. To make our calculations possible, we have developed a convolutional algorithm that drastically reduces computational resources. Moreover, DEED guides the experimental discovery of new single-phase high-entropy carbonitrides and borides. This work, integrated into the AFLOW computational ecosystem, provides an array of potential new candidates, ripe for experimental discoveries.