Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr)
The fracture toughness, damage tolerance, electronic structure, and magnetic properties of M _2 C (M = Fe, Cr) carbides were analyzed using first-principles calculations. Calculations of formation energy and modulus of elasticity indicate that a Cr/Fe ratio of 1/3 is a critical threshold which trigg...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/accb2b |
| _version_ | 1797746478252294144 |
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| author | Junwen Duan Tingping Hou Dong Zhang Kaiming Wu |
| author_facet | Junwen Duan Tingping Hou Dong Zhang Kaiming Wu |
| author_sort | Junwen Duan |
| collection | DOAJ |
| description | The fracture toughness, damage tolerance, electronic structure, and magnetic properties of M _2 C (M = Fe, Cr) carbides were analyzed using first-principles calculations. Calculations of formation energy and modulus of elasticity indicate that a Cr/Fe ratio of 1/3 is a critical threshold which triggers a significant increase in the corresponding stability and related mechanical properties. Cr atomic content enhances the crack resistance, while Cr has a significantly detrimental effect on damage resistance. The electronic properties demonstrated that the Cr atom content enhances the metallic, ionic and covalent bonding. Furthermore, the reduction in the coordination number of Fe atoms is the main reason for the reduction in the local magnetic moment of the low-spin Cr atoms, which is strongly supported by the electronic structure. These studies provide detailed insights into Cr-containing carbides, providing valuable theoretical and technological information for the knowledge-based design and prediction of the mechanical properties of chromium-containing iron-based materials. |
| first_indexed | 2024-03-12T15:37:24Z |
| format | Article |
| id | doaj.art-781ff829719c4a779e9691d7858278fa |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:37:24Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-781ff829719c4a779e9691d7858278fa2023-08-09T16:09:36ZengIOP PublishingMaterials Research Express2053-15912023-01-0110404651510.1088/2053-1591/accb2bInsights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr)Junwen Duan0Tingping Hou1Dong Zhang2Kaiming Wu3https://orcid.org/0000-0002-1787-2644The State Key Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, International Research Institute for Steel Technology, Collaborative Innovation Center for Advanced Steels, Wuhan University of Science and Technology , Wuhan 430081, People’s Republic of ChinaThe State Key Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, International Research Institute for Steel Technology, Collaborative Innovation Center for Advanced Steels, Wuhan University of Science and Technology , Wuhan 430081, People’s Republic of ChinaThe State Key Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, International Research Institute for Steel Technology, Collaborative Innovation Center for Advanced Steels, Wuhan University of Science and Technology , Wuhan 430081, People’s Republic of ChinaThe State Key Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, International Research Institute for Steel Technology, Collaborative Innovation Center for Advanced Steels, Wuhan University of Science and Technology , Wuhan 430081, People’s Republic of ChinaThe fracture toughness, damage tolerance, electronic structure, and magnetic properties of M _2 C (M = Fe, Cr) carbides were analyzed using first-principles calculations. Calculations of formation energy and modulus of elasticity indicate that a Cr/Fe ratio of 1/3 is a critical threshold which triggers a significant increase in the corresponding stability and related mechanical properties. Cr atomic content enhances the crack resistance, while Cr has a significantly detrimental effect on damage resistance. The electronic properties demonstrated that the Cr atom content enhances the metallic, ionic and covalent bonding. Furthermore, the reduction in the coordination number of Fe atoms is the main reason for the reduction in the local magnetic moment of the low-spin Cr atoms, which is strongly supported by the electronic structure. These studies provide detailed insights into Cr-containing carbides, providing valuable theoretical and technological information for the knowledge-based design and prediction of the mechanical properties of chromium-containing iron-based materials.https://doi.org/10.1088/2053-1591/accb2bcarbideelectronic structurefracture toughness |
| spellingShingle | Junwen Duan Tingping Hou Dong Zhang Kaiming Wu Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr) Materials Research Express carbide electronic structure fracture toughness |
| title | Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr) |
| title_full | Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr) |
| title_fullStr | Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr) |
| title_full_unstemmed | Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr) |
| title_short | Insights to the fracture toughness, damage tolerance, electronic structure, and magnetic properties of carbides M2C (M = Fe, Cr) |
| title_sort | insights to the fracture toughness damage tolerance electronic structure and magnetic properties of carbides m2c m fe cr |
| topic | carbide electronic structure fracture toughness |
| url | https://doi.org/10.1088/2053-1591/accb2b |
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