First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy
In this paper, the structural, electronic, and elastic properties of Fe3SnC were calculated based on local density approximation (LDA) and generalized gradient approximation (GGA) in density functional theory (DFT). Compared with GGA, LDA underestimates lattice constants and overestimates binding en...
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Elsevier
2024-03-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724001797 |
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| author | Qi-Qi Liang Qi Dai Tian-Yu Tang Hua-Xu Gao Shi-Quan Wu Yan-Lin Tang |
| author_facet | Qi-Qi Liang Qi Dai Tian-Yu Tang Hua-Xu Gao Shi-Quan Wu Yan-Lin Tang |
| author_sort | Qi-Qi Liang |
| collection | DOAJ |
| description | In this paper, the structural, electronic, and elastic properties of Fe3SnC were calculated based on local density approximation (LDA) and generalized gradient approximation (GGA) in density functional theory (DFT). Compared with GGA, LDA underestimates lattice constants and overestimates binding energy and elastic constants. The calculated lattice constants are 3.76 Å (LDA) and 3.83 Å (GGA), respectively, and the latter is closer to the experimental values. With U correction in GGA and LDA, the magnetic properties of the system are shown in the band structure. The GGA calculation results are more accurate, and the calculated magnetic moment of Fe3SnC is 5.74μB. The band structure indicates that Fe3SnC is a metallic compound. The elastic constants show that Fe3SnC has a large elastic constant and bulk modulus, in which the C11 calculated by GGA is as high as 463.81GPa, and the Young's modulus is as high as 350.72GPa. This indicates that Fe3SnC is a potential cermet due to a strong deformation resistance. At the same time, with the minimum thermal conductivity of 1.65 W/mK calculated by the Cahill model. |
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| id | doaj.art-ebeb4bb5941e4c448b22196aec35c738 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-24T23:18:11Z |
| publishDate | 2024-03-01 |
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| spelling | doaj.art-ebeb4bb5941e4c448b22196aec35c7382024-03-17T07:53:42ZengElsevierResults in Physics2211-37972024-03-0158107497First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloyQi-Qi Liang0Qi Dai1Tian-Yu Tang2Hua-Xu Gao3Shi-Quan Wu4Yan-Lin Tang5School of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaSchool of Physics, Guizhou University, Guiyang 550025, ChinaCorresponding author.; School of Physics, Guizhou University, Guiyang 550025, ChinaIn this paper, the structural, electronic, and elastic properties of Fe3SnC were calculated based on local density approximation (LDA) and generalized gradient approximation (GGA) in density functional theory (DFT). Compared with GGA, LDA underestimates lattice constants and overestimates binding energy and elastic constants. The calculated lattice constants are 3.76 Å (LDA) and 3.83 Å (GGA), respectively, and the latter is closer to the experimental values. With U correction in GGA and LDA, the magnetic properties of the system are shown in the band structure. The GGA calculation results are more accurate, and the calculated magnetic moment of Fe3SnC is 5.74μB. The band structure indicates that Fe3SnC is a metallic compound. The elastic constants show that Fe3SnC has a large elastic constant and bulk modulus, in which the C11 calculated by GGA is as high as 463.81GPa, and the Young's modulus is as high as 350.72GPa. This indicates that Fe3SnC is a potential cermet due to a strong deformation resistance. At the same time, with the minimum thermal conductivity of 1.65 W/mK calculated by the Cahill model.http://www.sciencedirect.com/science/article/pii/S2211379724001797Density functional theoryElectronic structureMagnetic propertiesElastic properties |
| spellingShingle | Qi-Qi Liang Qi Dai Tian-Yu Tang Hua-Xu Gao Shi-Quan Wu Yan-Lin Tang First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy Results in Physics Density functional theory Electronic structure Magnetic properties Elastic properties |
| title | First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy |
| title_full | First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy |
| title_fullStr | First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy |
| title_full_unstemmed | First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy |
| title_short | First-principles calculations to investigate structural, electronic, and elastic properties of Fe3SnC ternary alloy |
| title_sort | first principles calculations to investigate structural electronic and elastic properties of fe3snc ternary alloy |
| topic | Density functional theory Electronic structure Magnetic properties Elastic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724001797 |
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