First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys
Employing first-principles calculations, the local atomic environment (LAE), including local lattice distortion (LLD), charge transfer effect (CTE), and short-range order (SRO), was investigated in 105 sets of non-equiatomic CoCrFeNi high-entropy alloys (HEAs). A predictive model for lattice constan...
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Elsevier
2025-01-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785425000018 |
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| author | Qingxu Tian Fuhui Chen Peter K. Liaw Yang Tong Shuying Chen Fanchao Meng |
| author_facet | Qingxu Tian Fuhui Chen Peter K. Liaw Yang Tong Shuying Chen Fanchao Meng |
| author_sort | Qingxu Tian |
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| description | Employing first-principles calculations, the local atomic environment (LAE), including local lattice distortion (LLD), charge transfer effect (CTE), and short-range order (SRO), was investigated in 105 sets of non-equiatomic CoCrFeNi high-entropy alloys (HEAs). A predictive model for lattice constant vs. alloy composition was established. The results reveal a strong correlation between the total energy and atomic percentage of Cr + Fe atomic pairs, with higher concentrations of Cr + Fe resulting in lower total energies, which relates closely to their tendency to form the SRO. The LLD is found to be heavily influenced by the chemical composition, with Cr–Cr and Cr–Fe atomic pairs making significant contributions. The CTE analysis indicates that Ni and Cr tend to gain charge, while Co tends to lose charge, leading to modifications in their atomic radii. The SRO analysis suggests that Cr–Fe, Fe–Co, and Cr–Co atomic pairs are highly likely to form short-range ordering. The microhardness exhibits distinct dependencies on the relative concentrations of the constituent elements. Machine learning (ML) techniques were employed to establish a functional relationship between the LAE and microhardness, revealing the significant impact of LAE on the mechanical properties of non-equiatomic CoCrFeNi HEAs. |
| format | Article |
| id | doaj-art-318891ffcb614c61b8cdf4c10fbe439e |
| institution | Kabale University |
| issn | 2238-7854 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-318891ffcb614c61b8cdf4c10fbe439e2025-01-19T06:26:04ZengElsevierJournal of Materials Research and Technology2238-78542025-01-013428612871First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloysQingxu Tian0Fuhui Chen1Peter K. Liaw2Yang Tong3Shuying Chen4Fanchao Meng5Institute for Advanced Studies in Precision Materials, Yantai University, Yantai, Shandong, 264005, ChinaJinan Metalist Tech Group Co., Ltd., Jinan, Shandong, 250309, ChinaDepartment of Materials Science and Engineering, The University of Tennessee, Knoxville, TN, 37996, USAInstitute for Advanced Studies in Precision Materials, Yantai University, Yantai, Shandong, 264005, ChinaInstitute for Advanced Studies in Precision Materials, Yantai University, Yantai, Shandong, 264005, China; Corresponding author.Institute for Advanced Studies in Precision Materials, Yantai University, Yantai, Shandong, 264005, China; Corresponding author.Employing first-principles calculations, the local atomic environment (LAE), including local lattice distortion (LLD), charge transfer effect (CTE), and short-range order (SRO), was investigated in 105 sets of non-equiatomic CoCrFeNi high-entropy alloys (HEAs). A predictive model for lattice constant vs. alloy composition was established. The results reveal a strong correlation between the total energy and atomic percentage of Cr + Fe atomic pairs, with higher concentrations of Cr + Fe resulting in lower total energies, which relates closely to their tendency to form the SRO. The LLD is found to be heavily influenced by the chemical composition, with Cr–Cr and Cr–Fe atomic pairs making significant contributions. The CTE analysis indicates that Ni and Cr tend to gain charge, while Co tends to lose charge, leading to modifications in their atomic radii. The SRO analysis suggests that Cr–Fe, Fe–Co, and Cr–Co atomic pairs are highly likely to form short-range ordering. The microhardness exhibits distinct dependencies on the relative concentrations of the constituent elements. Machine learning (ML) techniques were employed to establish a functional relationship between the LAE and microhardness, revealing the significant impact of LAE on the mechanical properties of non-equiatomic CoCrFeNi HEAs.http://www.sciencedirect.com/science/article/pii/S2238785425000018High-entropy alloysLocal lattice distortionCharge transfer effectShort-range orderMachine learning |
| spellingShingle | Qingxu Tian Fuhui Chen Peter K. Liaw Yang Tong Shuying Chen Fanchao Meng First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys Journal of Materials Research and Technology High-entropy alloys Local lattice distortion Charge transfer effect Short-range order Machine learning |
| title | First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys |
| title_full | First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys |
| title_fullStr | First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys |
| title_full_unstemmed | First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys |
| title_short | First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys |
| title_sort | first principles investigation of local atomic environment and its impact on properties in non equiatomic cocrfeni high entropy alloys |
| topic | High-entropy alloys Local lattice distortion Charge transfer effect Short-range order Machine learning |
| url | http://www.sciencedirect.com/science/article/pii/S2238785425000018 |
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