Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3
The mechanical, electronic and thermodynamic properties of alloy carbide ε -Fe _3 Cr _4 C _3 under varying temperature and pressure were systematically investigated using first-principles calculations and the quasi-harmonic Debye model. ε -Fe _3 Cr _4 C _3 maintains thermodynamic and mechanical stab...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2025-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/adee7f |
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| author | Zixuan Xie Tingping Hou Junwen Duan Xuan Liang Yihang Zheng Tao Yu Gengping Jiang Tianliang Zhao |
| author_facet | Zixuan Xie Tingping Hou Junwen Duan Xuan Liang Yihang Zheng Tao Yu Gengping Jiang Tianliang Zhao |
| author_sort | Zixuan Xie |
| collection | DOAJ |
| description | The mechanical, electronic and thermodynamic properties of alloy carbide ε -Fe _3 Cr _4 C _3 under varying temperature and pressure were systematically investigated using first-principles calculations and the quasi-harmonic Debye model. ε -Fe _3 Cr _4 C _3 maintains thermodynamic and mechanical stability across the investigated pressure range. Increasing pressure enhances its thermodynamic stability and reduces elastic anisotropy. The electron density distribution indicates stronger metallic bonds under high pressure, providing an explanation for the increased Young’s modulus. Concurrently, the rise in Debye temperature implies enhanced interatomic bonding forces, correlating with improved toughness and hardness. Ultimately, the sample of ε -Fe _3 Cr _4 C _3 was prepared through mechanical alloying and sintering. The experimentally measured hardness is in basic agreement with the theoretical predictions. This work lays essential theoretical foundations for understanding and predicting the properties of ε -Fe _3 Cr _4 C _3 in high pressure and high temperature applications. |
| format | Article |
| id | doaj-art-bc883d241d0b4ed897ecfc749b292670 |
| institution | Kabale University |
| issn | 2053-1591 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj-art-bc883d241d0b4ed897ecfc749b2926702025-08-20T03:30:52ZengIOP PublishingMaterials Research Express2053-15912025-01-0112707651310.1088/2053-1591/adee7fComprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3Zixuan Xie0Tingping Hou1https://orcid.org/0000-0003-3411-5351Junwen Duan2Xuan Liang3Yihang Zheng4Tao Yu5Gengping Jiang6Tianliang Zhao7The State Key Laboratory for Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, College of Science, 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 for Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, College of Science, 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 for Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, College of Science, 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 for Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, College of Science, 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 for Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, College of Science, International Research Institute for Steel Technology, Collaborative Innovation Center for Advanced Steels, Wuhan University of Science and Technology , Wuhan, 430081, People’s Republic of ChinaKey Laboratory of Photochemical Materials and Devices, Ministry of Education, School of Optoelectronic Material and Technology, Jianghan University , Wuhan, 430056, People’s Republic of ChinaThe State Key Laboratory for Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, College of Science, 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 for Refractories and Metallurgy, Joint International Research Laboratory of Refractories and Metallurgy, Hubei Province Key Laboratory of Systems Science in Metallurgical Process, College of Science, 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 mechanical, electronic and thermodynamic properties of alloy carbide ε -Fe _3 Cr _4 C _3 under varying temperature and pressure were systematically investigated using first-principles calculations and the quasi-harmonic Debye model. ε -Fe _3 Cr _4 C _3 maintains thermodynamic and mechanical stability across the investigated pressure range. Increasing pressure enhances its thermodynamic stability and reduces elastic anisotropy. The electron density distribution indicates stronger metallic bonds under high pressure, providing an explanation for the increased Young’s modulus. Concurrently, the rise in Debye temperature implies enhanced interatomic bonding forces, correlating with improved toughness and hardness. Ultimately, the sample of ε -Fe _3 Cr _4 C _3 was prepared through mechanical alloying and sintering. The experimentally measured hardness is in basic agreement with the theoretical predictions. This work lays essential theoretical foundations for understanding and predicting the properties of ε -Fe _3 Cr _4 C _3 in high pressure and high temperature applications.https://doi.org/10.1088/2053-1591/adee7fhigh temperaturehigh pressuremechanical propertiesthermodynamic propertieselectronic propertiesalloy carbide |
| spellingShingle | Zixuan Xie Tingping Hou Junwen Duan Xuan Liang Yihang Zheng Tao Yu Gengping Jiang Tianliang Zhao Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3 Materials Research Express high temperature high pressure mechanical properties thermodynamic properties electronic properties alloy carbide |
| title | Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3 |
| title_full | Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3 |
| title_fullStr | Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3 |
| title_full_unstemmed | Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3 |
| title_short | Comprehensive insights into the structural, mechanical, electronic and thermodynamic properties of ε-Fe3Cr4C3 |
| title_sort | comprehensive insights into the structural mechanical electronic and thermodynamic properties of ε fe3cr4c3 |
| topic | high temperature high pressure mechanical properties thermodynamic properties electronic properties alloy carbide |
| url | https://doi.org/10.1088/2053-1591/adee7f |
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