First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel
In order to investigate the interface stability of α-Fe/V4C3, the interface structure of three different atomic stacking sequences (Fe-on-C, Fe-on-V and Bridge) of (100)α-Fe/(100)V4C3 were optimized by using the first-principles calculations with pseudo potential plane wave method. The structural st...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | zho |
| Published: |
Journal of Materials Engineering
2022-05-01
|
| Series: | Cailiao gongcheng |
| Subjects: | |
| Online Access: | http://jme.biam.ac.cn/CN/10.11868/j.issn.1001-4381.2021.000278 |
| _version_ | 1797965086753554432 |
|---|---|
| author | TANG Shuai LIU Jiamin LI Linxian WEN Xiping PENG Qing LIU Zhenyu WANG Guodong |
| author_facet | TANG Shuai LIU Jiamin LI Linxian WEN Xiping PENG Qing LIU Zhenyu WANG Guodong |
| author_sort | TANG Shuai |
| collection | DOAJ |
| description | In order to investigate the interface stability of α-Fe/V4C3, the interface structure of three different atomic stacking sequences (Fe-on-C, Fe-on-V and Bridge) of (100)α-Fe/(100)V4C3 were optimized by using the first-principles calculations with pseudo potential plane wave method. The structural stability of α-Fe/V4C3 was measured by the work done of separation for the three configurations. The calculated interfacial separation work of the three configurations is 4.29, 1.43 eV and 2.70 eV, respectively, which larger interfacial separation work indicating stronger interface stability.Therefore, V4C3 precipitated in α-Fe mainly exists in the Fe-on-C configuration, and its interface stability is the strongest. The electronic structure properties of α-Fe/V4C3 were studied by calculating the density of states, differential charge density and electron localization function. The results show that in the Fe-on-C structure configurations, there is a charge-depleted zone for Fe atoms at the interface, and the lost charge transfer to the interface. Due to the strong electronegativity of C atoms, strong mixed ions/covalent bonds are formed at the interface, and the bond and interaction between Fe and C atoms are significantly stronger than that between Fe atoms and V atoms. Meanwhile, according to the total density of states and projected density of states, it is found that the Fe-d orbital and the C-p orbital hybridize in the -4.5 eV to -2.5 eV region, promoting the formation of the Fe—C covalent bond. |
| first_indexed | 2024-04-11T01:54:36Z |
| format | Article |
| id | doaj.art-db710a38154941169192e887e777c48f |
| institution | Directory Open Access Journal |
| issn | 1001-4381 |
| language | zho |
| last_indexed | 2024-04-11T01:54:36Z |
| publishDate | 2022-05-01 |
| publisher | Journal of Materials Engineering |
| record_format | Article |
| series | Cailiao gongcheng |
| spelling | doaj.art-db710a38154941169192e887e777c48f2023-01-03T05:42:15ZzhoJournal of Materials EngineeringCailiao gongcheng1001-43812022-05-0150517217710.11868/j.issn.1001-4381.2021.00027820220518First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steelTANG Shuai0LIU Jiamin1LI Linxian2WEN Xiping3PENG Qing4LIU Zhenyu5WANG Guodong6State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaState Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaState Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaState Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaDepartment of Physics, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaState Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaState Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaIn order to investigate the interface stability of α-Fe/V4C3, the interface structure of three different atomic stacking sequences (Fe-on-C, Fe-on-V and Bridge) of (100)α-Fe/(100)V4C3 were optimized by using the first-principles calculations with pseudo potential plane wave method. The structural stability of α-Fe/V4C3 was measured by the work done of separation for the three configurations. The calculated interfacial separation work of the three configurations is 4.29, 1.43 eV and 2.70 eV, respectively, which larger interfacial separation work indicating stronger interface stability.Therefore, V4C3 precipitated in α-Fe mainly exists in the Fe-on-C configuration, and its interface stability is the strongest. The electronic structure properties of α-Fe/V4C3 were studied by calculating the density of states, differential charge density and electron localization function. The results show that in the Fe-on-C structure configurations, there is a charge-depleted zone for Fe atoms at the interface, and the lost charge transfer to the interface. Due to the strong electronegativity of C atoms, strong mixed ions/covalent bonds are formed at the interface, and the bond and interaction between Fe and C atoms are significantly stronger than that between Fe atoms and V atoms. Meanwhile, according to the total density of states and projected density of states, it is found that the Fe-d orbital and the C-p orbital hybridize in the -4.5 eV to -2.5 eV region, promoting the formation of the Fe—C covalent bond.http://jme.biam.ac.cn/CN/10.11868/j.issn.1001-4381.2021.000278high strength low alloy steelα-fe/v4c3interfaceinterface work of separationelectronic structure |
| spellingShingle | TANG Shuai LIU Jiamin LI Linxian WEN Xiping PENG Qing LIU Zhenyu WANG Guodong First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel Cailiao gongcheng high strength low alloy steel α-fe/v4c3interface interface work of separation electronic structure |
| title | First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel |
| title_full | First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel |
| title_fullStr | First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel |
| title_full_unstemmed | First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel |
| title_short | First principle calculation of structure and stability of α-Fe/V4C3 interface in vanadium microalloyed steel |
| title_sort | first principle calculation of structure and stability of α fe v4c3 interface in vanadium microalloyed steel |
| topic | high strength low alloy steel α-fe/v4c3interface interface work of separation electronic structure |
| url | http://jme.biam.ac.cn/CN/10.11868/j.issn.1001-4381.2021.000278 |
| work_keys_str_mv | AT tangshuai firstprinciplecalculationofstructureandstabilityofafev4c3interfaceinvanadiummicroalloyedsteel AT liujiamin firstprinciplecalculationofstructureandstabilityofafev4c3interfaceinvanadiummicroalloyedsteel AT lilinxian firstprinciplecalculationofstructureandstabilityofafev4c3interfaceinvanadiummicroalloyedsteel AT wenxiping firstprinciplecalculationofstructureandstabilityofafev4c3interfaceinvanadiummicroalloyedsteel AT pengqing firstprinciplecalculationofstructureandstabilityofafev4c3interfaceinvanadiummicroalloyedsteel AT liuzhenyu firstprinciplecalculationofstructureandstabilityofafev4c3interfaceinvanadiummicroalloyedsteel AT wangguodong firstprinciplecalculationofstructureandstabilityofafev4c3interfaceinvanadiummicroalloyedsteel |