Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles Study
The addition of B can inhibit the precipitation of σ phases at the grain boundary to improve the hot workability and corrosion resistance for super austenitic stainless steel with high Cr and Mo content. This study focused on the interaction between B and Mo at the Fe–Cr(111)/Cr<sub>2</sub&...
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MDPI AG
2020-04-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/10/5/577 |
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| author | Yanlu Zhang Caili Zhang Zhuxia Zhang Nan Dong Jian Wang Ying Liu Zhibo Lei Peide Han |
| author_facet | Yanlu Zhang Caili Zhang Zhuxia Zhang Nan Dong Jian Wang Ying Liu Zhibo Lei Peide Han |
| author_sort | Yanlu Zhang |
| collection | DOAJ |
| description | The addition of B can inhibit the precipitation of σ phases at the grain boundary to improve the hot workability and corrosion resistance for super austenitic stainless steel with high Cr and Mo content. This study focused on the interaction between B and Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) interface and its effect on interfacial adhesion by employing the first-principles method, especially the effect of B on the segregation behavior of Mo. The most stable O-terminated Fe/Cr<sub>2</sub>O<sub>3</sub> interface was chosen as the basic configuration. The segregation energy and the work of separation were calculated for the metal/chromia interface with Fe–Cr as the substrate. It has been demonstrated that B can promote the diffusion of Mo atoms into the oxide layer to increase the content of Mo in the passive film. In addition, the interfacial adhesion is higher at the most segregated sites. However, it is more difficult for two or more Mo atoms than a single Mo atom to diffuse into the oxide part with the effect of B, indicating that B can only improve the Mo content of the passive film to a small extent. The electronic properties were also further discussed to analyze the interactions and the binding characters between doped atoms and their surrounding atoms and to explain the underlying reasons for the variation of interfacial adhesion. |
| first_indexed | 2024-03-10T20:10:16Z |
| format | Article |
| id | doaj.art-2fe7d53c618c411ab7ba1b5a0c8369d0 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T20:10:16Z |
| publishDate | 2020-04-01 |
| publisher | MDPI AG |
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| series | Metals |
| spelling | doaj.art-2fe7d53c618c411ab7ba1b5a0c8369d02023-11-19T22:57:36ZengMDPI AGMetals2075-47012020-04-0110557710.3390/met10050577Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles StudyYanlu Zhang0Caili Zhang1Zhuxia Zhang2Nan Dong3Jian Wang4Ying Liu5Zhibo Lei6Peide Han7College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan 030600, ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaThe addition of B can inhibit the precipitation of σ phases at the grain boundary to improve the hot workability and corrosion resistance for super austenitic stainless steel with high Cr and Mo content. This study focused on the interaction between B and Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) interface and its effect on interfacial adhesion by employing the first-principles method, especially the effect of B on the segregation behavior of Mo. The most stable O-terminated Fe/Cr<sub>2</sub>O<sub>3</sub> interface was chosen as the basic configuration. The segregation energy and the work of separation were calculated for the metal/chromia interface with Fe–Cr as the substrate. It has been demonstrated that B can promote the diffusion of Mo atoms into the oxide layer to increase the content of Mo in the passive film. In addition, the interfacial adhesion is higher at the most segregated sites. However, it is more difficult for two or more Mo atoms than a single Mo atom to diffuse into the oxide part with the effect of B, indicating that B can only improve the Mo content of the passive film to a small extent. The electronic properties were also further discussed to analyze the interactions and the binding characters between doped atoms and their surrounding atoms and to explain the underlying reasons for the variation of interfacial adhesion.https://www.mdpi.com/2075-4701/10/5/577Mo contentinterfacesegregationinterfacial adhesionpassive filmfirst-principles |
| spellingShingle | Yanlu Zhang Caili Zhang Zhuxia Zhang Nan Dong Jian Wang Ying Liu Zhibo Lei Peide Han Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles Study Metals Mo content interface segregation interfacial adhesion passive film first-principles |
| title | Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles Study |
| title_full | Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles Study |
| title_fullStr | Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles Study |
| title_full_unstemmed | Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles Study |
| title_short | Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr<sub>2</sub>O<sub>3</sub>(0001) Interface: A First-Principles Study |
| title_sort | effects of b on the segregation behavior of mo at the fe cr 111 cr sub 2 sub o sub 3 sub 0001 interface a first principles study |
| topic | Mo content interface segregation interfacial adhesion passive film first-principles |
| url | https://www.mdpi.com/2075-4701/10/5/577 |
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