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

Publication ,  Journal Article
Esters, M; Oses, C; Hicks, D; Mehl, MJ; Jahnátek, M; Hossain, MD; Maria, J-P; Brenner, DW; Toher, C; Curtarolo, S
Published in: Nature communications
September 2021

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.

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Published In

Nature communications

DOI

EISSN

2041-1723

ISSN

2041-1723

Publication Date

September 2021

Volume

12

Issue

1

Start / End Page

5747
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Esters, M., Oses, C., Hicks, D., Mehl, M. J., Jahnátek, M., Hossain, M. D., … Curtarolo, S. (2021). Settling the matter of the role of vibrations in the stability of high-entropy carbides. Nature Communications, 12(1), 5747. https://doi.org/10.1038/s41467-021-25979-5
Esters, Marco, Corey Oses, David Hicks, Michael J. Mehl, Michal Jahnátek, Mohammad Delower Hossain, Jon-Paul Maria, Donald W. Brenner, Cormac Toher, and Stefano Curtarolo. “Settling the matter of the role of vibrations in the stability of high-entropy carbides.Nature Communications 12, no. 1 (September 2021): 5747. https://doi.org/10.1038/s41467-021-25979-5.
Esters M, Oses C, Hicks D, Mehl MJ, Jahnátek M, Hossain MD, et al. Settling the matter of the role of vibrations in the stability of high-entropy carbides. Nature communications. 2021 Sep;12(1):5747.
Esters, Marco, et al. “Settling the matter of the role of vibrations in the stability of high-entropy carbides.Nature Communications, vol. 12, no. 1, Sept. 2021, p. 5747. Epmc, doi:10.1038/s41467-021-25979-5.
Esters M, Oses C, Hicks D, Mehl MJ, Jahnátek M, Hossain MD, Maria J-P, Brenner DW, Toher C, Curtarolo S. Settling the matter of the role of vibrations in the stability of high-entropy carbides. Nature communications. 2021 Sep;12(1):5747.

Published In

Nature communications

DOI

EISSN

2041-1723

ISSN

2041-1723

Publication Date

September 2021

Volume

12

Issue

1

Start / End Page

5747