計算手法が極限環境用の数百種類の新しいセラミックスを発見(Computational Method Discovers Hundreds of New Ceramics for Extreme Environments)

2024-01-03 デューク大学(Duke)

＜関連情報＞

• https://pratt.duke.edu/news/deed-ceramics/
• https://www.nature.com/articles/s41586-023-06786-y

高エントロピー・セラミックス発見のための無秩序エンタルピー・エントロピー記述子 Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery

Simon Divilov,Hagen Eckert,David Hicks,Corey Oses,Cormac Toher,Rico Friedrich,Marco Esters,Michael J. Mehl,Adam C. Zettel,Yoav Lederer,Eva Zurek,Jon-Paul Maria,Donald W. Brenner,Xiomara Campilongo,Suzana Filipović,William G. Fahrenholtz,Caillin J. Ryan,Christopher M. DeSalle,Ryan J. Crealese,Douglas E. Wolfe,Arrigo Calzolari & Stefano Curtarolo
Nature  Published:03 January 2024
DOI:https://doi.org/10.1038/s41586-023-06786-y

Abstract

The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics^1,2,3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor⁴, most innovation has been slowly driven by experimental means^1,2,3. 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.