Structure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis
Abstract We study the phase behaviour of the Al x CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of density functional theory, using the coherent potent...
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Nature Portfolio
2024-11-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01445-w |
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| author | Christopher D. Woodgate George A. Marchant Livia B. Pártay Julie B. Staunton |
| author_facet | Christopher D. Woodgate George A. Marchant Livia B. Pártay Julie B. Staunton |
| author_sort | Christopher D. Woodgate |
| collection | DOAJ |
| description | Abstract We study the phase behaviour of the Al x CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of density functional theory, using the coherent potential approximation to average over disorder. Via application of a Landau-type linear response theory, we infer preferential chemical orderings directly. In addition, we recover a pairwise form of the alloy internal energy suitable for study via atomistic simulations, which in this work are performed using the nested sampling algorithm, which is well-suited for studying complex potential energy surfaces. When the underlying lattice is fcc, at low concentrations of Al, depending on the value of x, we predict either an L12 or D022 ordering emerging below approximately 1000 K. On the other hand, when the underlying lattice is bcc, consistent with experimental observations, we predict B2 ordering temperatures higher than the melting temperature of the alloy, confirming that this ordered phase forms directly from the melt. For both fcc and bcc systems, chemical orderings are dominated by Al moving to one sublattice, Ni and Co the other, while Cr and Fe remain comparatively disordered. On the bcc lattice, our atomistic modelling suggests eventual decomposition into B2 NiAl and Cr-rich phases. These results shed light on the fundamental physical origins of atomic ordering tendencies in these intriguing materials. |
| format | Article |
| id | doaj-art-173c25a3902148acb7c9eae59390d2fc |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-173c25a3902148acb7c9eae59390d2fc2024-12-01T12:36:38ZengNature Portfolionpj Computational Materials2057-39602024-11-0110111510.1038/s41524-024-01445-wStructure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysisChristopher D. Woodgate0George A. Marchant1Livia B. Pártay2Julie B. Staunton3Department of Physics, University of WarwickDepartment of Physics, University of WarwickDepartment of Chemistry, University of WarwickDepartment of Physics, University of WarwickAbstract We study the phase behaviour of the Al x CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of density functional theory, using the coherent potential approximation to average over disorder. Via application of a Landau-type linear response theory, we infer preferential chemical orderings directly. In addition, we recover a pairwise form of the alloy internal energy suitable for study via atomistic simulations, which in this work are performed using the nested sampling algorithm, which is well-suited for studying complex potential energy surfaces. When the underlying lattice is fcc, at low concentrations of Al, depending on the value of x, we predict either an L12 or D022 ordering emerging below approximately 1000 K. On the other hand, when the underlying lattice is bcc, consistent with experimental observations, we predict B2 ordering temperatures higher than the melting temperature of the alloy, confirming that this ordered phase forms directly from the melt. For both fcc and bcc systems, chemical orderings are dominated by Al moving to one sublattice, Ni and Co the other, while Cr and Fe remain comparatively disordered. On the bcc lattice, our atomistic modelling suggests eventual decomposition into B2 NiAl and Cr-rich phases. These results shed light on the fundamental physical origins of atomic ordering tendencies in these intriguing materials.https://doi.org/10.1038/s41524-024-01445-w |
| spellingShingle | Christopher D. Woodgate George A. Marchant Livia B. Pártay Julie B. Staunton Structure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis npj Computational Materials |
| title | Structure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis |
| title_full | Structure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis |
| title_fullStr | Structure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis |
| title_full_unstemmed | Structure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis |
| title_short | Structure, short-range order, and phase stability of the Al x CrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis |
| title_sort | structure short range order and phase stability of the al x crfeconi high entropy alloy insights from a perturbative dft based analysis |
| url | https://doi.org/10.1038/s41524-024-01445-w |
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