Explaining Stability of Transition Metal Carbides – and Why TcC does not Exist Научная публикация
Журнал |
RSC Advances
ISSN: 2046-2069 |
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Вых. Данные | Год: 2016, Том: 6, Номер: 20, Страницы: 16197-16202 Страниц : 6 DOI: 10.1039/c5ra24656c | ||||||||||||||||
Ключевые слова | AB-INITIO INVESTIGATIONS; PHASE-STABILITY; ELECTRONIC-STRUCTURE; TUNGSTEN CARBIDE; TECHNETIUM; PREDICTION; SURFACE; NANOPARTICLES; NITRIDES; BEHAVIOR | ||||||||||||||||
Авторы |
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Организации |
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Реферат:
We analyze the formation of transition metal (TM) carbides, as determined by the strength of TM–TM and TM–C bonds, as well as lattice distortions induced by C interstitials. With increasing filling of the d-band of TMs, TM–C bonds become increasingly weak from the left of the periodic table to the right, with fewer and fewer C atoms entering the TMs lattice. Technetium (Tc) turns out to be a critical point for the formation of carbides, guiding us to resolve a long-standing dispute. The predicted Tc carbides, agreeing with measured X-ray absorption spectra, should decompose to cubic Tc and graphite above 2000 K. Consequently, we show that what has been claimed as TcC (with rocksalt structure) is actually a high-temperature cubic phase of elemental technetium.
Библиографическая ссылка:
Wang Q.
, German K.E.
, Oganov A.R.
, Dong H.
, Feya O.D.
, Zubavichus Y.V.
, Murzin V.Y.
Explaining Stability of Transition Metal Carbides – and Why TcC does not Exist
RSC Advances. 2016. V.6. N20. P.16197-16202. DOI: 10.1039/c5ra24656c WOS Scopus РИНЦ
Explaining Stability of Transition Metal Carbides – and Why TcC does not Exist
RSC Advances. 2016. V.6. N20. P.16197-16202. DOI: 10.1039/c5ra24656c WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 20 нояб. 2015 г. |
Принята к публикации: | 29 янв. 2016 г. |
Опубликована online: | 1 февр. 2016 г. |
Идентификаторы БД:
Web of science | WOS:000370710600010 |
Scopus | 2-s2.0-84958064111 |
РИНЦ | 26828606 |
Chemical Abstracts | 2016:169802 |
Chemical Abstracts (print) | 171:512285 |
OpenAlex | W2255177414 |