First-principles calculation of various phase transition in Al–Sc system
Sc as one of the most important microalloying elements in advanced Al alloys has gained tremendous attentions in recent years. The newly identified Sc-rich clusters demonstrate new strengthening effect in Al alloys and thus entail a comprehensive understanding on their phase relationship. In this wo...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-09-01
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| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423019944 |
| _version_ | 1797646700812173312 |
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| author | M.Y. Sun H. Mao D.J. Xu G.X. Zhou J.B. Li H.R. Gong C.P. Liang |
| author_facet | M.Y. Sun H. Mao D.J. Xu G.X. Zhou J.B. Li H.R. Gong C.P. Liang |
| author_sort | M.Y. Sun |
| collection | DOAJ |
| description | Sc as one of the most important microalloying elements in advanced Al alloys has gained tremendous attentions in recent years. The newly identified Sc-rich clusters demonstrate new strengthening effect in Al alloys and thus entail a comprehensive understanding on their phase relationship. In this work, various phase transitions of binary Al–Sc system are systematically investigated by first-principles calculation together with cluster expansion. The results show the phase transition from FCC Al to HCP Sc bypass a BCC structure as a function of Sc concentration. The ordered BCC lattice experiences BCC to FCC, BCC to HCP and BCC to ω phase transitions through the Bain, Burgers and ω phase transition paths, respectively. The possibility of those phase transitions is evaluated from the calculated energy landscape along the transition paths. BCC to FCC and BCC to ω phase transitions are energetically more favorable in Al–Sc system. The bonding electron density and effective cluster interaction suggests the Al–Sc interactions play a key role in individual phase transition at different Sc concentration. |
| first_indexed | 2024-03-11T15:05:27Z |
| format | Article |
| id | doaj.art-16cc2dcf7caf40d79a31088c9b063ee2 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-11T15:05:27Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-16cc2dcf7caf40d79a31088c9b063ee22023-10-30T06:03:44ZengElsevierJournal of Materials Research and Technology2238-78542023-09-012638033812First-principles calculation of various phase transition in Al–Sc systemM.Y. Sun0H. Mao1D.J. Xu2G.X. Zhou3J.B. Li4H.R. Gong5C.P. Liang6National Key Laboratory of Science and Technology for High–strength Structural Materials, Central South University, Changsha, 410083, ChinaInner Mongolia Metal Material Research Institute, Baotou, 014034, China; Corresponding author.National Key Laboratory of Science and Technology for High–strength Structural Materials, Central South University, Changsha, 410083, ChinaInner Mongolia Metal Material Research Institute, Baotou, 014034, ChinaInner Mongolia Metal Material Research Institute, Baotou, 014034, ChinaState Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, Hunan, ChinaNational Key Laboratory of Science and Technology for High–strength Structural Materials, Central South University, Changsha, 410083, China; Corresponding author.Sc as one of the most important microalloying elements in advanced Al alloys has gained tremendous attentions in recent years. The newly identified Sc-rich clusters demonstrate new strengthening effect in Al alloys and thus entail a comprehensive understanding on their phase relationship. In this work, various phase transitions of binary Al–Sc system are systematically investigated by first-principles calculation together with cluster expansion. The results show the phase transition from FCC Al to HCP Sc bypass a BCC structure as a function of Sc concentration. The ordered BCC lattice experiences BCC to FCC, BCC to HCP and BCC to ω phase transitions through the Bain, Burgers and ω phase transition paths, respectively. The possibility of those phase transitions is evaluated from the calculated energy landscape along the transition paths. BCC to FCC and BCC to ω phase transitions are energetically more favorable in Al–Sc system. The bonding electron density and effective cluster interaction suggests the Al–Sc interactions play a key role in individual phase transition at different Sc concentration.http://www.sciencedirect.com/science/article/pii/S2238785423019944Phase transitionAluminum (Al) alloysFirst-principles calculationAl–Sc systemNanoscale intermetallic precipitates |
| spellingShingle | M.Y. Sun H. Mao D.J. Xu G.X. Zhou J.B. Li H.R. Gong C.P. Liang First-principles calculation of various phase transition in Al–Sc system Journal of Materials Research and Technology Phase transition Aluminum (Al) alloys First-principles calculation Al–Sc system Nanoscale intermetallic precipitates |
| title | First-principles calculation of various phase transition in Al–Sc system |
| title_full | First-principles calculation of various phase transition in Al–Sc system |
| title_fullStr | First-principles calculation of various phase transition in Al–Sc system |
| title_full_unstemmed | First-principles calculation of various phase transition in Al–Sc system |
| title_short | First-principles calculation of various phase transition in Al–Sc system |
| title_sort | first principles calculation of various phase transition in al sc system |
| topic | Phase transition Aluminum (Al) alloys First-principles calculation Al–Sc system Nanoscale intermetallic precipitates |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423019944 |
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