Radiation damage and phase stability of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>Al</mml:mi> <mml:mi>x</mml:mi> </mml:msub> <mml:msub> <mml:mi>CrCuFeNi</mml:mi> <mml:mi>y</mml:mi> </mml:msub> </mml:mrow>

We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the computationally efficient tabulated version of the Gaussian approximation potential method (tabGAP) and is a general-purpose model for molecular dynamics simulation of the HEA system, with additional emphasis on radiation damage effects. We use the potential to study key properties of AlCrCuFeNi HEAs at different compositions, focusing on the face-centered- and body-centered-cubic (fcc and bcc) phase stability. Monte Carlo swapping simulations are performed to understand the stability and segregation of the HEA and reveal clear FeCr and Cu segregation. Close to equiatomic composition, a transition from fcc to bcc is detected, following the valence electron concentration stability rule. Furthermore, we perform overlapping cascade simulations to investigate radiation damage production and tolerance. Different alloy compositions show significant differences in defect concentrations, and all alloy compositions show enrichment of some elements in or around defects. We find that, generally, a lower Al content corresponds to lower defect concentrations during irradiation. Furthermore, clear short-range ordering is observed as a consequence of continued irradiation.

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Journal
Physical Review Materials
Published
2026-02-09
DOI
https://doi.org/10.1103/tk38-t5rr
Primary Topic
High Entropy Alloys Studies
Type
article
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Radiation damage and phase stability of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>Al</mml:mi> <mml:mi>x</mml:mi> </mml:msub> <mml:msub> <mml:mi>CrCuFeNi</mml:mi> <mml:mi>y</mml:mi> </mml:msub> </mml:mrow>

K. Nordlund, Jesper Byggmästar, Aslak Fellman, Fredric Granberg et al.
Physical Review Materials
High Entropy Alloys Studies
article

Radiation damage and phase stability of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>Al</mml:mi> <mml:mi>x</mml:mi> </mml:msub> <mml:msub> <mml:mi>CrCuFeNi</mml:mi> <mml:mi>y</mml:mi> </mml:msub> </mml:mrow>

K. Nordlund, Jesper Byggmästar, Aslak Fellman, Fredric Granberg, Flyura Djurabekova
article en

Abstract

We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the computationally efficient tabulated version of the Gaussian approximation potential method (tabGAP) and is a general-purpose model for molecular dynamics simulation of the HEA system, with additional emphasis on radiation damage effects. We use the potential to study key properties of AlCrCuFeNi HEAs at different compositions, focusing on the face-centered- and body-centered-cubic (fcc and bcc) phase stability. Monte Carlo swapping simulations are performed to understand the stability and segregation of the HEA and reveal clear FeCr and Cu segregation. Close to equiatomic composition, a transition from fcc to bcc is detected, following the valence electron concentration stability rule. Furthermore, we perform overlapping cascade simulations to investigate radiation damage production and tolerance. Different alloy compositions show significant differences in defect concentrations, and all alloy compositions show enrichment of some elements in or around defects. We find that, generally, a lower Al content corresponds to lower defect concentrations during irradiation. Furthermore, clear short-range ordering is observed as a consequence of continued irradiation.

Physical Review MaterialsVol. 10(2)
University of Helsinki (FI)
Openalex Percentile: Top 62%
High Entropy Alloys Studies
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Radiation damage and phase stability of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>Al</mml:mi> <mml:mi>x</mml:mi> </mml:msub> <mml:msub> <mml:mi>CrCuFeNi</mml:mi> <mml:mi>y</mml:mi> </mml:msub> </mml:mrow> — K. Nordlund, Jesper Byggmästar, et al. · Physical Review Materials (2026) | TGRS Research Map | TGRS