Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys
Aluminum and silicon are common alloying elements for tuning the stacking fault energy (SFE) of high Mn steels. Today the theoretical investigations on the Fe-Mn-Al/Si systems using Density Functional Theory (DFT) are very scarce. In the present study, we employ a state-of-the-art longitudinal spin...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-02-01
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| Series: | Materials & Design |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127519308305 |
| _version_ | 1818249904885071872 |
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| author | Young Won Choi Zhihua Dong Wei Li Stephan Schönecker Hansoo Kim Se Kyun Kwon Levente Vitos |
| author_facet | Young Won Choi Zhihua Dong Wei Li Stephan Schönecker Hansoo Kim Se Kyun Kwon Levente Vitos |
| author_sort | Young Won Choi |
| collection | DOAJ |
| description | Aluminum and silicon are common alloying elements for tuning the stacking fault energy (SFE) of high Mn steels. Today the theoretical investigations on the Fe-Mn-Al/Si systems using Density Functional Theory (DFT) are very scarce. In the present study, we employ a state-of-the-art longitudinal spin fluctuations (LSFs) model in combination with DFT for describing the magnetic effects in Fe-Mn based alloys at finite temperature. We find that the traditional DFT-floating spin results fail to explain the experimental trends. However, the DFT-LSFs approach properly captures the Al-induced increase and Si-induced decrease of the SFE of the base alloy in line with the room-temperature observations. This finding highlights the importance of LSFs in describing the Al/Si effects on the SFE of Fe-Mn based alloys. We point out that the effects of the non-magnetic Al and Si additions on the SFE are in fact determined by the magnetic state of the host matrix. In addition, we estimate the role of carbon addition in the alloying effects of Al and Si. The present results provide a convenient pathway to access the important mechanical parameters for designing advanced high-strength alloys. Keywords: Stacking-fault energy, Austenitic steel, First-principles calculation, Magnetism, Longitudinal spin fluctuation |
| first_indexed | 2024-12-12T15:43:55Z |
| format | Article |
| id | doaj.art-865f0dad623e45098d09ee38c345167f |
| institution | Directory Open Access Journal |
| issn | 0264-1275 |
| language | English |
| last_indexed | 2024-12-12T15:43:55Z |
| publishDate | 2020-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj.art-865f0dad623e45098d09ee38c345167f2022-12-22T00:19:50ZengElsevierMaterials & Design0264-12752020-02-01187Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloysYoung Won Choi0Zhihua Dong1Wei Li2Stephan Schönecker3Hansoo Kim4Se Kyun Kwon5Levente Vitos6Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden; Corresponding authors.Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, SwedenApplied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, SwedenApplied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, SwedenInstitute of High Technology Materials and Devices, Korea University, Seoul 02841, Republic of KoreaDepartment of Physics, Pohang University of Science and Technology, Pohang 37673, Republic of Korea; Corresponding authors.Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden; Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75121 Uppsala, Sweden; Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, P.O. Box 49, H-1525 Budapest, Hungary; Correspondence to: L. Vitos, Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.Aluminum and silicon are common alloying elements for tuning the stacking fault energy (SFE) of high Mn steels. Today the theoretical investigations on the Fe-Mn-Al/Si systems using Density Functional Theory (DFT) are very scarce. In the present study, we employ a state-of-the-art longitudinal spin fluctuations (LSFs) model in combination with DFT for describing the magnetic effects in Fe-Mn based alloys at finite temperature. We find that the traditional DFT-floating spin results fail to explain the experimental trends. However, the DFT-LSFs approach properly captures the Al-induced increase and Si-induced decrease of the SFE of the base alloy in line with the room-temperature observations. This finding highlights the importance of LSFs in describing the Al/Si effects on the SFE of Fe-Mn based alloys. We point out that the effects of the non-magnetic Al and Si additions on the SFE are in fact determined by the magnetic state of the host matrix. In addition, we estimate the role of carbon addition in the alloying effects of Al and Si. The present results provide a convenient pathway to access the important mechanical parameters for designing advanced high-strength alloys. Keywords: Stacking-fault energy, Austenitic steel, First-principles calculation, Magnetism, Longitudinal spin fluctuationhttp://www.sciencedirect.com/science/article/pii/S0264127519308305 |
| spellingShingle | Young Won Choi Zhihua Dong Wei Li Stephan Schönecker Hansoo Kim Se Kyun Kwon Levente Vitos Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys Materials & Design |
| title | Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys |
| title_full | Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys |
| title_fullStr | Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys |
| title_full_unstemmed | Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys |
| title_short | Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys |
| title_sort | predicting the stacking fault energy of austenitic fe mn al si alloys |
| url | http://www.sciencedirect.com/science/article/pii/S0264127519308305 |
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