Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys
We discuss theoretical description of pressure-induced phase transitions by means of first-principles calculations in the framework of density functional theory. We illustrate applications of theoretical tools that allow one to take into account configurational and vibrational disorders, considering...
| Main Authors: | , , , , , , , , , |
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| Format: | Journal Article |
| Published: |
Taylor and Francis Ltd.
2015
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| Online Access: | http://hdl.handle.net/20.500.11937/44345 |
| _version_ | 1848756973974061056 |
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| author | Abrikosov, I. Ponomareva, A. Nikonov, A. Zharmukhambetova, A. Mosyagin, I. Lugovskoy, Andrey Hellman, O. Lind, H. Dmitriev, A. Barannikova, S. |
| author_facet | Abrikosov, I. Ponomareva, A. Nikonov, A. Zharmukhambetova, A. Mosyagin, I. Lugovskoy, Andrey Hellman, O. Lind, H. Dmitriev, A. Barannikova, S. |
| author_sort | Abrikosov, I. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We discuss theoretical description of pressure-induced phase transitions by means of first-principles calculations in the framework of density functional theory. We illustrate applications of theoretical tools that allow one to take into account configurational and vibrational disorders, considering Ti-V alloys as a model system. The universality of the first-principles theory allows us to apply it in studies of different phenomena that occur in the Ti-V system upon compression. Besides the transitions between different crystal structures, we discuss isostructural transitions in bcc Ti-V alloys. Moreover, we present arguments for possible electronic transitions in this system, which may explain peculiar behaviour of elastic properties of V upon compression. |
| first_indexed | 2025-11-14T09:20:43Z |
| format | Journal Article |
| id | curtin-20.500.11937-44345 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:20:43Z |
| publishDate | 2015 |
| publisher | Taylor and Francis Ltd. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-443452018-03-29T09:06:49Z Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys Abrikosov, I. Ponomareva, A. Nikonov, A. Zharmukhambetova, A. Mosyagin, I. Lugovskoy, Andrey Hellman, O. Lind, H. Dmitriev, A. Barannikova, S. We discuss theoretical description of pressure-induced phase transitions by means of first-principles calculations in the framework of density functional theory. We illustrate applications of theoretical tools that allow one to take into account configurational and vibrational disorders, considering Ti-V alloys as a model system. The universality of the first-principles theory allows us to apply it in studies of different phenomena that occur in the Ti-V system upon compression. Besides the transitions between different crystal structures, we discuss isostructural transitions in bcc Ti-V alloys. Moreover, we present arguments for possible electronic transitions in this system, which may explain peculiar behaviour of elastic properties of V upon compression. 2015 Journal Article http://hdl.handle.net/20.500.11937/44345 10.1080/08957959.2014.992896 Taylor and Francis Ltd. restricted |
| spellingShingle | Abrikosov, I. Ponomareva, A. Nikonov, A. Zharmukhambetova, A. Mosyagin, I. Lugovskoy, Andrey Hellman, O. Lind, H. Dmitriev, A. Barannikova, S. Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys |
| title | Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys |
| title_full | Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys |
| title_fullStr | Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys |
| title_full_unstemmed | Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys |
| title_short | Theoretical description of pressure-induced phase transitions: A case study of Ti-V alloys |
| title_sort | theoretical description of pressure-induced phase transitions: a case study of ti-v alloys |
| url | http://hdl.handle.net/20.500.11937/44345 |