Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure
The martensitic α → ω transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of state. The calculated ground-state properties of α and ω phases of Ti, their b...
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| Published in: | Condensed Matter Physics |
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| Date: | 2013 |
| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
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Інститут фізики конденсованих систем НАН України
2013
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/120838 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure / M. Jafari, M. Nobakhti, H. Jamnezhad, K. Bayat // Condensed Matter Physics. — 2013. — Т. 16, № 3. — С. 33703:1-6. — Бібліогр.: 31 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862713267612286976 |
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| author | Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. |
| author_facet | Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. |
| citation_txt | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure / M. Jafari, M. Nobakhti, H. Jamnezhad, K. Bayat // Condensed Matter Physics. — 2013. — Т. 16, № 3. — С. 33703:1-6. — Бібліогр.: 31 назв. — англ. |
| collection | DSpace DC |
| container_title | Condensed Matter Physics |
| description | The martensitic α → ω transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of state. The calculated ground-state properties of α and ω phases of Ti, their bulk moduli and pressure derivatives are in agreement with previous experimental data. The lattice constants of α and ω-phase at 0 K were modeled as a function of pressure from 0 to 74 GPa and 0 to 119 GPa, respectively. It is shown that the lattice constants vary in a nonlinear manner upon compression. The calculated lattice parameters were used to describe the α → ω transition and show that the phase transition can be obtained at 0 GPa and 0 K.
Дослiджувався мартенситовий перехiд α → ω в Ti при гiдростатичному тиску. Обчислення здiйснювалися iз використанням теорiї функцiоналу густини (DFT) в комбiнацiї з рiвнянням стану Берча-Мурнагана.
Обчисленi властивостi основного стану α та ω фаз Ti, їх об’ємнi модулi i тисковi похiднi узгоджуються iз попереднiми експериментальними даними. Постiйнi ґратки α i ω-фази при 0 K моделювалися як функцiя тиску, що змiнювався вiд 0 до 74 GPa та вiд 0 до 119 GPa, вiдповiдно. Показано, що ґратковi сталi змiнюються з концентрацiєю нелiнiйно. Обчисленi ґратковi параметри використовувалися для опису переходу α → ω i було показано, що фазовий перехiд може бути отриманий при 0 GPa та 0 K.
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| first_indexed | 2025-12-07T17:43:08Z |
| format | Article |
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| id | nasplib_isofts_kiev_ua-123456789-120838 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1607-324X |
| language | English |
| last_indexed | 2025-12-07T17:43:08Z |
| publishDate | 2013 |
| publisher | Інститут фізики конденсованих систем НАН України |
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| spelling | Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. 2017-06-13T05:31:57Z 2017-06-13T05:31:57Z 2013 Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure / M. Jafari, M. Nobakhti, H. Jamnezhad, K. Bayat // Condensed Matter Physics. — 2013. — Т. 16, № 3. — С. 33703:1-6. — Бібліогр.: 31 назв. — англ. 1607-324X PACS: 71.15.Mb, 71.20.Be, 05.70.Ce, 64.70.K- DOI:10.5488/CMP.16.33703 arXiv:1310.1233 https://nasplib.isofts.kiev.ua/handle/123456789/120838 The martensitic α → ω transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of state. The calculated ground-state properties of α and ω phases of Ti, their bulk moduli and pressure derivatives are in agreement with previous experimental data. The lattice constants of α and ω-phase at 0 K were modeled as a function of pressure from 0 to 74 GPa and 0 to 119 GPa, respectively. It is shown that the lattice constants vary in a nonlinear manner upon compression. The calculated lattice parameters were used to describe the α → ω transition and show that the phase transition can be obtained at 0 GPa and 0 K. Дослiджувався мартенситовий перехiд α → ω в Ti при гiдростатичному тиску. Обчислення здiйснювалися iз використанням теорiї функцiоналу густини (DFT) в комбiнацiї з рiвнянням стану Берча-Мурнагана.
 Обчисленi властивостi основного стану α та ω фаз Ti, їх об’ємнi модулi i тисковi похiднi узгоджуються iз попереднiми експериментальними даними. Постiйнi ґратки α i ω-фази при 0 K моделювалися як функцiя тиску, що змiнювався вiд 0 до 74 GPa та вiд 0 до 119 GPa, вiдповiдно. Показано, що ґратковi сталi змiнюються з концентрацiєю нелiнiйно. Обчисленi ґратковi параметри використовувалися для опису переходу α → ω i було показано, що фазовий перехiд може бути отриманий при 0 GPa та 0 K. en Інститут фізики конденсованих систем НАН України Condensed Matter Physics Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure Дослiдження методом функцiоналу густини мартенситового переходу α в ω в титанi пiд дiєю гiдростатичного тиску Article published earlier |
| spellingShingle | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. |
| title | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure |
| title_alt | Дослiдження методом функцiоналу густини мартенситового переходу α в ω в титанi пiд дiєю гiдростатичного тиску |
| title_full | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure |
| title_fullStr | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure |
| title_full_unstemmed | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure |
| title_short | Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure |
| title_sort | density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/120838 |
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