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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Popov Z. I., Gavryushkin P. N., Ovchinnikov S. G., Fedorov A. S.
Заглавие : First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures
Коллективы : Russian Science Foundation [14-17-00601], Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032], Leading Science School program [NSh-2886.2014.2]
Место публикации : Russ. Geol. Geophys.: Elsevier Science, 2015. - Vol. 56, Is. 1-2. - P.164-171. - ISSN 1068, DOI 10.1016/j.rgg.2015.01.010. - ISSN 1878030X(eISSN)
Примечания : Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
Fe-C SYSTEM
AB-INITIO
OF-STATE
CARBON
MANTLE
Ключевые слова (''Своб.индексиров.''): iron carbide--earth's core--first-principles calculations--density--bulk--modulus--magnetic moment
Аннотация: Recent experimental studies have demonstrated that Fe3C is more stable than Fe7C3 under PT-conditions of the Earth's core. Theoretical calculations at 0 K, in turn, show the possible stability of Fe2C at the core pressures. Therefore, a theoretical modeling of iron carbides at 100 GPa, Fe2C loses its magnetic moment. Assuming carbon to be the only light element in the system, the first-principles calculations yield 2.7-2.9 and 2.0-2.2 wt.% C at the boundary of the inner core at 5000 and 7000 K, respectively.
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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavryushkin P. N., Popov Z. I., Litasov K. D., Gavryushkin A.
Заглавие : Unbiased crystal structure prediction of NiSi under high pressure
Место публикации : J. Appl. Crystallogr.: Wiley-Blackwell, 2015. - Vol. 48, No. 3. - P.906-908. - ISSN 0021, DOI 10.1107/S1600576715005488. - ISSN 16005767(eISSN)
Примечания : Cited References:29. - We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. The research was financially supported by the Russian Science Foundation (grant No. 14-17-00601) and performed under the program of the Ministry of Education and Science of Russia (project No. 14.B25.31.0032). The work of ZIP is supported by the Leading Science School program (No. NS-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
PHASE-TRANSITIONS
STABILITY
EQUATIONS
STATE
Ключевые слова (''Своб.индексиров.''): earth's core--pressure--ab initio calculations--fesi--nisi--cosi--mnsi--isomorphism
Аннотация: On the basis of an unbiased structure prediction, it is shown that the stable form of NiSi under pressures of 100 and 200 GPa is the Pmmn structure. Furthermore, a new stable phase has been discovered: the deformed tetragonal CsCl-type structure with a = 2.174 Å and c = 2.69 Å at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn structure below 213 GPa, the tetragonal CsCl type in the range 213–522 GPa, and cubic CsCl higher than 522 GPa. As the CsCl-type structure is considered as the model structure of the FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe–Ni isomorphic miscibility in FeSi.
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