Temperature-Dependent Configurational Entropy Calculations for Refractory High-Entropy Alloys
Abstract
The cluster expansion formalism for alloys is used to construct surrogate models for three refractory high-entropy alloys (NbTiVZr, HfNbTaTiZr, and AlHfNbTaTiZr). These cluster expansion models are then used along with Monte Carlo methods and thermodynamic integration to calculate the configurational entropy of these refractory high-entropy alloys as a function of temperature. Many solid solution alloy design guidelines are based on the ideal entropy of mixing, which increases monotonically with N, the number of elements in the alloy. However, our results show that at low temperatures, the configurational entropy of these materials is largely independent of N, and the assumption described above only holds in the high-temperature limit. This suggests that alloy design guidelines based on the ideal entropy of mixing require further examination.
- Authors:
-
[1];
- Brown Univ., Providence, RI (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1782514
- Report Number(s):
- LLNL-JRNL-816724
Journal ID: ISSN 1547-7037; 1026456
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Phase Equilibria and Diffusion
- Additional Journal Information:
- Journal Volume: 42; Journal ID: ISSN 1547-7037
- Publisher:
- ASM International
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Nataraj, Chiraag M., van de Walle, Axel, and Samanta, Amit. Temperature-Dependent Configurational Entropy Calculations for Refractory High-Entropy Alloys. United States: N. p., 2021.
Web. doi:10.1007/s11669-021-00879-9.
Nataraj, Chiraag M., van de Walle, Axel, & Samanta, Amit. Temperature-Dependent Configurational Entropy Calculations for Refractory High-Entropy Alloys. United States. https://doi.org/10.1007/s11669-021-00879-9
Nataraj, Chiraag M., van de Walle, Axel, and Samanta, Amit. Fri .
"Temperature-Dependent Configurational Entropy Calculations for Refractory High-Entropy Alloys". United States. https://doi.org/10.1007/s11669-021-00879-9. https://www.osti.gov/servlets/purl/1782514.
@article{osti_1782514,
title = {Temperature-Dependent Configurational Entropy Calculations for Refractory High-Entropy Alloys},
author = {Nataraj, Chiraag M. and van de Walle, Axel and Samanta, Amit},
abstractNote = {The cluster expansion formalism for alloys is used to construct surrogate models for three refractory high-entropy alloys (NbTiVZr, HfNbTaTiZr, and AlHfNbTaTiZr). These cluster expansion models are then used along with Monte Carlo methods and thermodynamic integration to calculate the configurational entropy of these refractory high-entropy alloys as a function of temperature. Many solid solution alloy design guidelines are based on the ideal entropy of mixing, which increases monotonically with N, the number of elements in the alloy. However, our results show that at low temperatures, the configurational entropy of these materials is largely independent of N, and the assumption described above only holds in the high-temperature limit. This suggests that alloy design guidelines based on the ideal entropy of mixing require further examination.},
doi = {10.1007/s11669-021-00879-9},
journal = {Journal of Phase Equilibria and Diffusion},
number = ,
volume = 42,
place = {United States},
year = {Fri Apr 09 00:00:00 EDT 2021},
month = {Fri Apr 09 00:00:00 EDT 2021}
}
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Works referenced in this record:
Incorrect predictions of simple solid solution high entropy alloys: Cause and possible solution
journal, January 2017
- Tsai, Ming-Hung; Li, Jian-Hong; Fan, An-Chen
- Scripta Materialia, Vol. 127
Alloy Design Strategies and Future Trends in High-Entropy Alloys
journal, October 2013
- Yeh, Jien-Wei
- JOM, Vol. 65, Issue 12
Atomic-scale compositional characterization of a nanocrystalline AlCrCuFeNiZn high-entropy alloy using atom probe tomography
journal, July 2013
- Pradeep, K. G.; Wanderka, N.; Choi, P.
- Acta Materialia, Vol. 61, Issue 12
The number of independent pair-correlation functions in multicomponent systems
journal, February 1971
- de Fontaine, D.
- Journal of Applied Crystallography, Vol. 4, Issue 1
Refractory high-entropy alloys
journal, September 2010
- Senkov, O. N.; Wilks, G. B.; Miracle, D. B.
- Intermetallics, Vol. 18, Issue 9
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
journal, June 2009
- van de Walle, Axel
- Calphad, Vol. 33, Issue 2
Prediction of high-entropy stabilized solid-solution in multi-component alloys
journal, February 2012
- Yang, X.; Zhang, Y.
- Materials Chemistry and Physics, Vol. 132, Issue 2-3
Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity
journal, October 2017
- Gao, Michael C.; Gao, Pan; Hawk, Jeffrey A.
- Journal of Materials Research, Vol. 32, Issue 19
Accelerated exploration of multi-principal element alloys with solid solution phases
journal, March 2015
- Senkov, O. N.; Miller, J. D.; Miracle, D. B.
- Nature Communications, Vol. 6, Issue 1
Effect of alloying elements on microstructure and properties of multiprincipal elements high-entropy alloys
journal, May 2009
- Li, C.; Li, J. C.; Zhao, M.
- Journal of Alloys and Compounds, Vol. 475, Issue 1-2
On the formation of disordered solid solutions in multi-component alloys
journal, February 2014
- Singh, Anil Kumar; Subramaniam, Anandh
- Journal of Alloys and Compounds, Vol. 587
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004
- Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
- Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
Beyond Atomic Sizes and Hume-Rothery Rules: Understanding and Predicting High-Entropy Alloys
journal, September 2015
- Troparevsky, M. Claudia; Morris, James R.; Daene, Markus
- JOM, Vol. 67, Issue 10
The Magnetic, Electronic, and Thermodynamic Properties of High Entropy Alloy CrMnFeCoNi: A First-Principles Study
journal, September 2018
- Wang, Shuo; Zhang, Ting; Hou, Hua
- physica status solidi (b), Vol. 255, Issue 10
Relative effects of enthalpy and entropy on the phase stability of equiatomic high-entropy alloys
journal, April 2013
- Otto, F.; Yang, Y.; Bei, H.
- Acta Materialia, Vol. 61, Issue 7
Solid-Solution Phase Formation Rules for Multi-component Alloys
journal, June 2008
- Zhang, Y.; Zhou, Y. J.; Lin, J. P.
- Advanced Engineering Materials, Vol. 10, Issue 6, p. 534-538