Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure
In this work, the elastic and thermodynamic properties of Pt₃Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical...
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| Видавець: | Інститут фізики конденсованих систем НАН України |
|---|---|
| Дата: | 2015 |
| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2015
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155273 |
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| Цитувати: | Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure / N. Wei, Ch. Zhang, S. Hou // Condensed Matter Physics. — 2015. — Т. 18, № 4. — С. 43601: 1–8. — Бібліогр.: 25 назв. — англ. |
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irk-123456789-1552732019-06-17T01:25:33Z Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure Wei, N. Zhang, Ch. Hou, S. In this work, the elastic and thermodynamic properties of Pt₃Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical and experimental values. Under high pressure, all the elastic constants meet the corresponding mechanical stability criteria, meaning that Pt₃Al possesses mechanical stability. In addition, the elastic constants and elastic modulus increase linearly with the applied pressure. According to the Poisson's ratio ν and elastic modulus ratio (B/G), Pt₃Al alloy is found to be ductile, and higher pressure can significantly enhance the ductility. Those indicate that the elastic properties of Pt₃Al will be improved under high pressure. Through the quasi-harmonic Debye model, we first successfully report the variations of the Debye temperature ΘD, specific heats CP, thermal expansion coefficient α, and Grüneisen parameter γ under pressure range from 0 to 100 GPa and temperature range from 0 to 1000 K. В цiй роботi дослiджуються пружнi i термодинамiчнi властивостi Pt₃Al при високому тиску, використовуючи теорiю функцiоналу густини з узагальненим градiєнтним наближенням. Результати для об’ємного модуля пружностi i пружних констант при нульовому тиску добре узгоджуються з наявними теоретичними i експериментальними даними. При високому тиску всi пружнi константи задовiльняють вiдповiдний критерiй механiчної стiйкостi, що свiдчить про механiчну стiйкiсть Pt₃Al. Окрiм цього, пружнi константи i модуль пружностi зростають лiнiйно з прикладеним тиском. У вiдповiдностi з коефiцiєнтом Пуассона ν i коефiцiєнтом модуля пружностi (B/G), знайдено, що сплав Pt₃Al є пластичним, i вищi тиски можуть значно посилити його пластичнiсть. Це вказує на те, що пружнi властивостi Pt3Al будуть покращенi при високому тиску. В результатi використання квазiгармонiчної моделi Дебая, вперше отримано змiну температури ΘD, питомої теплоємностi CP , коефiцiєнта теплового розширення α i параметра Грюнайзена γ в областi тискiв вiд 0 до 100 GPa i температур вiд 0 до 1000 K. 2015 Article Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure / N. Wei, Ch. Zhang, S. Hou // Condensed Matter Physics. — 2015. — Т. 18, № 4. — С. 43601: 1–8. — Бібліогр.: 25 назв. — англ. 1607-324X 61.82.Bg, 62.20.dc, 71.20.Be, 71.15.Mb DOI:10.5488/CMP.18.43601 arXiv:1512.07791 http://dspace.nbuv.gov.ua/handle/123456789/155273 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 |
In this work, the elastic and thermodynamic properties of Pt₃Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical and experimental values. Under high pressure, all the elastic constants meet the corresponding mechanical stability criteria, meaning that Pt₃Al possesses mechanical stability. In addition, the elastic constants and elastic modulus increase linearly with the applied pressure. According to the Poisson's ratio ν and elastic modulus ratio (B/G), Pt₃Al alloy is found to be ductile, and higher pressure can significantly enhance the ductility. Those indicate that the elastic properties of Pt₃Al will be improved under high pressure. Through the quasi-harmonic Debye model, we first successfully report the variations of the Debye temperature ΘD, specific heats CP, thermal expansion coefficient α, and Grüneisen parameter γ under pressure range from 0 to 100 GPa and temperature range from 0 to 1000 K. |
| format |
Article |
| author |
Wei, N. Zhang, Ch. Hou, S. |
| spellingShingle |
Wei, N. Zhang, Ch. Hou, S. Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure Condensed Matter Physics |
| author_facet |
Wei, N. Zhang, Ch. Hou, S. |
| author_sort |
Wei, N. |
| title |
Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure |
| title_short |
Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure |
| title_full |
Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure |
| title_fullStr |
Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure |
| title_full_unstemmed |
Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure |
| title_sort |
theoretical study of the elastic and thermodynamic properties of pt₃al with the l1₂ structure under high pressure |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2015 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155273 |
| citation_txt |
Theoretical study of the elastic and thermodynamic properties of Pt₃Al with the L1₂ structure under high pressure / N. Wei, Ch. Zhang, S. Hou // Condensed Matter Physics. — 2015. — Т. 18, № 4. — С. 43601: 1–8. — Бібліогр.: 25 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-05-20T17:46:31Z |
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2023-05-20T17:46:31Z |
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