Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion
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| Format: | Preprint |
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2026
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| _version_ | 1866911694022770688 |
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| author | Chen, Wei Rignanese, Gian-Marco Hautier, Geoffroy |
| author_facet | Chen, Wei Rignanese, Gian-Marco Hautier, Geoffroy |
| contents | We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analysis of the SRO parameters. Our results reveal that the primary ordering behavior is determined by strong Cr-Cr repulsive interactions, complemented by attractive heteroatomic Cr-$X$ pairs in the first nearest-neighbor shell. This chemical affinity is consistent with the emergence of ordered local environments and appears to be a major contributor to the primary order-disorder transition. At lower temperatures, the spectral SRO analysis suggests two additional lower-temperature instabilities: a collective ordering instability and an Fe-rich local clustering instability. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_18219 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion Chen, Wei Rignanese, Gian-Marco Hautier, Geoffroy Materials Science We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analysis of the SRO parameters. Our results reveal that the primary ordering behavior is determined by strong Cr-Cr repulsive interactions, complemented by attractive heteroatomic Cr-$X$ pairs in the first nearest-neighbor shell. This chemical affinity is consistent with the emergence of ordered local environments and appears to be a major contributor to the primary order-disorder transition. At lower temperatures, the spectral SRO analysis suggests two additional lower-temperature instabilities: a collective ordering instability and an Fe-rich local clustering instability. |
| title | Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.18219 |