Effect of Lattice Strain on Hydrogen Diffusion in Pd: A Density Functional Theory Study Научная публикация
Журнал |
Physical Review B, Condensed Matter and Materials Physics (up to 2016)
ISSN: 1098-0121 , E-ISSN: 1550-235X |
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Вых. Данные | Год: 2011, Том: 84, Номер: 10, Страницы: 052301 Страниц : 4 DOI: 10.1103/PhysRevB.84.052301 | ||||
Ключевые слова | GENERALIZED GRADIENT APPROXIMATION; METALS; THERMODYNAMICS; SURFACES; SYSTEMS; STRESS | ||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Swedish Energy Agency | NANO-SEE 181-1 |
2 | Swedish Research Council |
Реферат:
The density functional theory is used to study the effect of lattice strain on hydrogen diffusion in Pd. The activation energy for this process is found to increase dramatically with increasing compressive lattice strain. In particular, the activation energy is close to double for an isotropic compression of 5% both in the α and β phases. For tensile strain, the activation energy is instead decreased. This finding has important consequences for the interpretation of various kinetic processes occurring with participation of hydrogen and other interstitial atoms in macroscopic solid samples and nanoparticles
Библиографическая ссылка:
Grönbeck H.
, Zhdanov V.P.
Effect of Lattice Strain on Hydrogen Diffusion in Pd: A Density Functional Theory Study
Physical Review B, Condensed Matter and Materials Physics (up to 2016). 2011.
V.84. N10. P.052301. DOI: 10.1103/PhysRevB.84.052301
WOS
Scopus
РИНЦ
Effect of Lattice Strain on Hydrogen Diffusion in Pd: A Density Functional Theory Study
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Файлы:
Полный текст от издателя
Даты:
Поступила в редакцию: | 29 мар. 2011 г. |
Принята к публикации: | 29 мая 2011 г. |
Опубликована в печати: | 1 авг. 2011 г. |
Опубликована online: | 3 авг. 2011 г. |
Идентификаторы БД:
Web of science | WOS:000293445100001 |
Scopus | 2-s2.0-80052296245 |
РИНЦ | 18003319 |
Chemical Abstracts | 2011:1124066 |
Chemical Abstracts (print) | 155:468732 |
OpenAlex | W2092737850 |