Abstract
Using first principles calculations, {111} intrinsic stacking fault (ISF) energies in groups IVB, VB, and VIB high-entropy transition metal carbides (HETMCs) are shown to be predictable from an optimized rule of mixtures based on the atomic arrangement near the stacking fault. A composition-independent linear relationship is demonstrated between the ISF energies and the unstable stacking fault (USF) energies along the (112¯){111} γsurface slip path. This relationship represents a new application of the Evans-Polanyi-Semenov principle by treating the ISF and USF energies as analogous to the heat of reaction and transition state barrier in chemical reactions. Further, a full defect energy distribution can be obtained from the predicted ISF energies for each early transition metal HETMC. Balancing the elastic repulsion between partial dislocations with the distribution of ISF energies, we show that Shockley partial edge dislocations should remain bound for HETMCs with valence electron concentration up to 9.6, even when the average stacking fault energy is negative.
Recommended Citation
S. E. Daigle et al., "Interfacial Defect Properties of High-entropy Carbides: Stacking Faults, Shockley Partial Dislocations, and a New Evans-Polanyi-Semenov Relation," Physical Review Materials, vol. 9, no. 5, article no. 053601, American Physical Society, May 2025.
The definitive version is available at https://doi.org/10.1103/PhysRevMaterials.9.053601
Department(s)
Materials Science and Engineering
International Standard Serial Number (ISSN)
2475-9953
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2025 American Physical Society, All rights reserved.
Publication Date
01 May 2025
Comments
U.S. Department of Defense, Grant N00014-21-1-2515