Settling the matter of the role of vibrations in the stability of high-entropy carbides
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 30, 2021
- Source ID
- 10.1038/s41467-021-25979-5
Entities
People
- Corey Oses
- Cormac Toher
- David Hicks
- Donald W. Brenner
- Jon-Paul Maria
- Marco Esters
- Michael J. Mehl
- Michal Jahnatek
- Mohammad Delower Hossain
- Stefano Curtarolo
Organizations
- Office of Naval Research
- Office of Naval Research Global