Capturing short-range order in high-entropy alloys with machine learning potentials
Abstract Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such chemistry–microstructure relationships requires atomistic models...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-08-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01722-2 |
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| _version_ | 1849226106291355648 |
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| author | Yifan Cao Killian Sheriff Rodrigo Freitas |
| author_facet | Yifan Cao Killian Sheriff Rodrigo Freitas |
| author_sort | Yifan Cao |
| collection | DOAJ |
| description | Abstract Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such chemistry–microstructure relationships requires atomistic models that act at the appropriate length scales while capturing the intricacies of chemical bonds leading to SRO. Here, we consider various approaches for the construction of training data sets for machine learning potentials (MLPs) for CrCoNi and evaluate their performance in capturing SRO and its effects on materials quantities of relevance for mechanical properties, such as stacking-fault energy and phase stability. It is demonstrated that energy accuracy on test sets often does not correlate with accuracy in capturing material properties, which is fundamental in enabling large-scale atomistic simulations of metallic alloys with high physical fidelity. Based on this analysis, we systematically derive design principles for the rational construction of MLPs that capture SRO in the crystal and liquid phases of alloys. |
| format | Article |
| id | doaj-art-fa229570794a4e9782bd6645cd46158d |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-fa229570794a4e9782bd6645cd46158d2025-08-24T11:40:11ZengNature Portfolionpj Computational Materials2057-39602025-08-0111111110.1038/s41524-025-01722-2Capturing short-range order in high-entropy alloys with machine learning potentialsYifan Cao0Killian Sheriff1Rodrigo Freitas2Department of Materials Science and Engineering, Massachusetts Institute of TechnologyDepartment of Materials Science and Engineering, Massachusetts Institute of TechnologyDepartment of Materials Science and Engineering, Massachusetts Institute of TechnologyAbstract Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such chemistry–microstructure relationships requires atomistic models that act at the appropriate length scales while capturing the intricacies of chemical bonds leading to SRO. Here, we consider various approaches for the construction of training data sets for machine learning potentials (MLPs) for CrCoNi and evaluate their performance in capturing SRO and its effects on materials quantities of relevance for mechanical properties, such as stacking-fault energy and phase stability. It is demonstrated that energy accuracy on test sets often does not correlate with accuracy in capturing material properties, which is fundamental in enabling large-scale atomistic simulations of metallic alloys with high physical fidelity. Based on this analysis, we systematically derive design principles for the rational construction of MLPs that capture SRO in the crystal and liquid phases of alloys.https://doi.org/10.1038/s41524-025-01722-2 |
| spellingShingle | Yifan Cao Killian Sheriff Rodrigo Freitas Capturing short-range order in high-entropy alloys with machine learning potentials npj Computational Materials |
| title | Capturing short-range order in high-entropy alloys with machine learning potentials |
| title_full | Capturing short-range order in high-entropy alloys with machine learning potentials |
| title_fullStr | Capturing short-range order in high-entropy alloys with machine learning potentials |
| title_full_unstemmed | Capturing short-range order in high-entropy alloys with machine learning potentials |
| title_short | Capturing short-range order in high-entropy alloys with machine learning potentials |
| title_sort | capturing short range order in high entropy alloys with machine learning potentials |
| url | https://doi.org/10.1038/s41524-025-01722-2 |
| work_keys_str_mv | AT yifancao capturingshortrangeorderinhighentropyalloyswithmachinelearningpotentials AT killiansheriff capturingshortrangeorderinhighentropyalloyswithmachinelearningpotentials AT rodrigofreitas capturingshortrangeorderinhighentropyalloyswithmachinelearningpotentials |