Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery

被引：103

作者：

Divilov, Simon ^{[1
,2
]}

Eckert, Hagen ^{[1
,2
]}

Hicks, David ^{[1
,2
]}

Oses, Corey ^{[1
,2
]}

Toher, Cormac ^{[2
,3
,4
]}

Friedrich, Rico ^{[2
,5
,6
]}

Esters, Marco ^{[1
,2
]}

Mehl, Michael J. ^{[1
,2
]}

Zettel, Adam C. ^{[1
,2
]}

Lederer, Yoav ^{[2
,7
]}

Zurek, Eva ^{[8
]}

Maria, Jon-Paul ^{[9
]}

Brenner, Donald W. ^{[10
]}

Campilongo, Xiomara ^{[2
]}

Filipovic, Suzana ^{[11
,12
]}

Fahrenholtz, William G. ^{[11
]}

Ryan, Caillin J. ^{[13
]}

Desalle, Christopher M. ^{[13
]}

Crealese, Ryan J. ^{[13
]}

Wolfe, Douglas E. ^{[13
]}

Calzolari, Arrigo ^{[1
,2
,14
]}

Curtarolo, Stefano ^{[1
,2
]}

机构：

[1] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[2] Duke Univ, Ctr Autonomous Mat Design, Durham, NC 27706 USA

[3] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX USA

[4] Univ Texas Dallas, Dept Chem & Biochem, Richardson, TX USA

[5] Helmholtz Zentrum Dresden Rossendorf, Inst Ion Beam Phys & Mat Res, Dresden, Germany

[6] Tech Univ Dresden, Theoret Chem, Dresden, Germany

[7] NRCN, Dept Phys, Beer Sheva, Israel

[8] SUNY Buffalo, Dept Chem, Buffalo, NY USA

[9] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA USA

[10] North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC USA

[11] Missouri Univ Sci & Technol, Dept Mat Sci & Engn, Rolla, MO USA

[12] Serbian Acad Arts & Sci, Inst Tech Sci, Belgrade, Serbia

[13] Penn State Univ, Appl Res Lab, University Pk, PA USA

[14] CNR NANO Res Ctr S3, Modena, Italy

来源：

NATURE | 2024年 / 625卷 / 7993期

基金：

美国国家科学基金会;

关键词：

RARE-EARTH-ZIRCONATE; MECHANICAL-PROPERTIES; AFLOW LIBRARY; CARBIDE; TEMPERATURE; CATALYSTS; SEARCH; ALLOYS; FILMS; API;

D O I：

10.1038/s41586-023-06786-y

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics1-3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor4, most innovation has been slowly driven by experimental means1-3. 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. DEED captures the balance between entropy gains and costs, allowing the correct classification of functional synthesizability of multicomponent ceramics, regardless of chemistry and structure, and provides an array of potential new candidates, ripe for experimental discoveries.

引用

页码：66 / 73

页数：19

共 93 条

[1] The rise of self-driving labs in chemical and materials sciences [J].