Abstract

High-entropy ceramics are attracting significant interest due to their exceptional chemical stability and physical properties. While configurational entropy descriptors have been successfully implemented to predict their formation and even to discover new materials, the contribution of vibrations to their stability has been contentious. This work unravels the issue by computationally integrating disorder parameterization, phonon modeling, and thermodynamic characterization. Three recently synthesized carbides are used as a testbed: (HfNbTaTiV)C, (HfNbTaTiW)C, and (HfNbTaTiZr)C. It is found that vibrational contributions should not be neglected when precursors or decomposition products have different nearest-neighbor environments from the high-entropy carbide.

The contribution of vibrations to the stability of high-entropy ceramics is still controversial. Here the authors computationally integrate disorder parameterization, phonon modelling, and thermodynamic characterization to investigate the role of vibrations to the stability of high-entropy carbides.

Details

Title
Settling the matter of the role of vibrations in the stability of high-entropy carbides
Author
Esters, Marco 1 ; Oses Corey 1   VIAFID ORCID Logo  ; Hicks, David 1 ; Mehl, Michael J 1 ; Jahnátek Michal 2 ; Hossain, Mohammad Delower 3 ; Jon-Paul, Maria 3 ; Brenner, Donald W 4 ; Toher Cormac 1   VIAFID ORCID Logo  ; Curtarolo Stefano 1   VIAFID ORCID Logo 

1  Duke University, Department of Mechanical Engineering and Materials Science, Durham, USA (GRID:grid.26009.3d) (ISNI:0000 0004 1936 7961); Duke University, Center for Autonomous Materials Design, Durham, USA (GRID:grid.26009.3d) (ISNI:0000 0004 1936 7961) 
2  Duke University, Department of Mechanical Engineering and Materials Science, Durham, USA (GRID:grid.26009.3d) (ISNI:0000 0004 1936 7961) 
3  The Pennsylvania State University, Department of Materials Science and Engineering, University Park, USA (GRID:grid.29857.31) (ISNI:0000 0001 2097 4281) 
4  North Carolina State University, Department of Materials Science and Engineering, Raleigh, USA (GRID:grid.40803.3f) (ISNI:0000 0001 2173 6074) 
Publication year
2021
Publication date
2021
Publisher
Nature Publishing Group
e-ISSN
20411723
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1038/s41467-021-25979-5
ProQuest document ID
2577913483
Copyright
© The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.