Settling the matter of the role of vibrations in the stability of high-entropy carbides

Marco Esters, Corey Oses, David Hicks, Michael J. Mehl, Michal Jahnátek, Mohammad Delower Hossain, Jon-Paul Maria, Donald W. Brenner, Cormac Toher and Stefano Curtarolo ()
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Marco Esters: Duke University
Corey Oses: Duke University
David Hicks: Duke University
Michael J. Mehl: Duke University
Michal Jahnátek: Duke University
Mohammad Delower Hossain: The Pennsylvania State University
Jon-Paul Maria: The Pennsylvania State University
Donald W. Brenner: North Carolina State University
Cormac Toher: Duke University
Stefano Curtarolo: Duke University

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: 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.

Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25979-5

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DOI: 10.1038/s41467-021-25979-5

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