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Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy

1
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden
2
Frontier Institute of Science and Technology, State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
3
Department of Materials Science and Engineering, The Ohio State University, 2041 College Road, Columbus, OH 43210, USA
4
Division of Materials Theory, Department of Physics and Materials Science, Uppsala University, P.O. Box 516, SE-75120 Uppsala, Sweden
5
Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, P.O. Box 49, H-1525 Budapest, Hungary
*
Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(1), 59; https://doi.org/10.3390/nano10010059
Received: 12 December 2019 / Revised: 23 December 2019 / Accepted: 25 December 2019 / Published: 26 December 2019
(This article belongs to the Special Issue Computational Quantum Physics and Chemistry of Nanomaterials)
Using first-principles methods, we investigate the effect of Al on the generalized stacking fault energy of face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy as a function of temperature. Upon Al addition or temperature increase, the intrinsic and extrinsic stacking fault energies increase, whereas the unstable stacking fault and unstable twinning fault energies decrease monotonously. The thermodynamic expression for the intrinsic stacking fault energy in combination with the theoretical Gibbs energy difference between the hexagonal close packed (hcp) and fcc lattices allows one to determine the so-called hcp-fcc interfacial energy. The results show that the interfacial energy is small and only weakly dependent on temperature and Al content. Two parameters are adopted to measure the nano-twinning ability of the present high-entropy alloys (HEAs). Both measures indicate that the twinability decreases with increasing temperature or Al content. The present study provides systematic theoretical plasticity parameters for modeling and designing high entropy alloys with specific mechanical properties. View Full-Text
Keywords: high-entropy alloys; generalized stacking fault energy; first-principles; interfacial energy high-entropy alloys; generalized stacking fault energy; first-principles; interfacial energy
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Sun, X.; Zhang, H.; Li, W.; Ding, X.; Wang, Y.; Vitos, L. Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy. Nanomaterials 2020, 10, 59.

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