Prediction of novel alloy phases of Al with Sc or Ta
Using the evolutionary optimization algorithm, as implemented in the USPEX crystal predictor program, and first principles total energy calculations, the compositional phase diagrams for Al-Sc and Al-Ta alloy systems at zero temperature and pressure have been calculated. In addition to the known bin...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
Nature Publishing Group
2015
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| Online Access: | http://hdl.handle.net/20.500.11937/24804 |
| _version_ | 1848751530543415296 |
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| author | Bilic, Ante Gale, Julian Gibson, Aaron Wilson, N. McGregor, K. |
| author_facet | Bilic, Ante Gale, Julian Gibson, Aaron Wilson, N. McGregor, K. |
| author_sort | Bilic, Ante |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Using the evolutionary optimization algorithm, as implemented in the USPEX crystal predictor program, and first principles total energy calculations, the compositional phase diagrams for Al-Sc and Al-Ta alloy systems at zero temperature and pressure have been calculated. In addition to the known binary intermetallic phases, new potentially stable alloys, AlSc3 and AlTa7, have been identified in the Al-poor region of the phase diagram. The dynamic and thermal stability of their lattices has been confirmed from the calculated vibrational normal mode spectra in the harmonic approximation. |
| first_indexed | 2025-11-14T07:54:12Z |
| format | Journal Article |
| id | curtin-20.500.11937-24804 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:54:12Z |
| publishDate | 2015 |
| publisher | Nature Publishing Group |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-248042017-09-13T15:14:32Z Prediction of novel alloy phases of Al with Sc or Ta Bilic, Ante Gale, Julian Gibson, Aaron Wilson, N. McGregor, K. Using the evolutionary optimization algorithm, as implemented in the USPEX crystal predictor program, and first principles total energy calculations, the compositional phase diagrams for Al-Sc and Al-Ta alloy systems at zero temperature and pressure have been calculated. In addition to the known binary intermetallic phases, new potentially stable alloys, AlSc3 and AlTa7, have been identified in the Al-poor region of the phase diagram. The dynamic and thermal stability of their lattices has been confirmed from the calculated vibrational normal mode spectra in the harmonic approximation. 2015 Journal Article http://hdl.handle.net/20.500.11937/24804 10.1038/srep09909 Nature Publishing Group fulltext |
| spellingShingle | Bilic, Ante Gale, Julian Gibson, Aaron Wilson, N. McGregor, K. Prediction of novel alloy phases of Al with Sc or Ta |
| title | Prediction of novel alloy phases of Al with Sc or Ta |
| title_full | Prediction of novel alloy phases of Al with Sc or Ta |
| title_fullStr | Prediction of novel alloy phases of Al with Sc or Ta |
| title_full_unstemmed | Prediction of novel alloy phases of Al with Sc or Ta |
| title_short | Prediction of novel alloy phases of Al with Sc or Ta |
| title_sort | prediction of novel alloy phases of al with sc or ta |
| url | http://hdl.handle.net/20.500.11937/24804 |