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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| Дата: | 2013 |
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| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2013
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120838 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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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irk-123456789-1208382017-06-14T03:04:28Z Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. 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. 2013 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/120838 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| 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. |
| format |
Article |
| author |
Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. |
| spellingShingle |
Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure Condensed Matter Physics |
| author_facet |
Jafari, M. Nobakhti, M. Jamnezhad, H. Bayati, K. |
| author_sort |
Jafari, M. |
| title |
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_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_sort |
density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2013 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120838 |
| 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. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
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2023-10-18T20:38:16Z |
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2023-10-18T20:38:16Z |
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