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1.


   
    First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures / K. D. Litasov [et al.] // Russ. Geol. Geophys. - 2015. - Vol. 56, Is. 1-2. - P. 164-171, DOI 10.1016/j.rgg.2015.01.010. - 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). . - ISSN 1068. - ISSN 1878-030X. -
РУБ Geosciences, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   Fe-C SYSTEM

   AB-INITIO

   OF-STATE

   CARBON

   MANTLE

Кл.слова (ненормированные):
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 <=500 GPa is carried out. Energetically stable phases and the pressures of magnetic transitions at 0 K are determined. The parameters of magnetic transitions for Fe7C3 and Fe3C are consistent with those determined in the previous papers. The phase transition from Pnnm to Pnma in Fe2C at 28 GPa is estimated. 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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Публикация на русском языке Первопринципные расчеты уравнений состояния и относительной стабильности карбидов железа при давлениях ядра земли [Текст] / К. Д. Литасов [и др.] // Геол. и геофиз. - Новосибирск : Изд-во СО РАН, 2015. - Т. 56 № 1-2. - С. 214-223

Держатели документа:
Russian Acad Sci, Siberian Branch, VS Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Litasov, K. D.; Popov, Z. I.; Попов, Захар Иванович; Gavryushkin, P. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович; 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]
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2.


   
    Unbiased crystal structure prediction of NiSi under high pressure / P. N. Gavryushkin [et al.] // J. Appl. Crystallogr. - 2015. - Vol. 48, No. 3. - P. 906-908, DOI 10.1107/S1600576715005488. - 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). . - ISSN 0021. - ISSN 1600-5767. -
РУБ Crystallography
Рубрики:
AUGMENTED-WAVE METHOD
   PHASE-TRANSITIONS

   STABILITY

   EQUATIONS

   STATE

Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, VS Sobolev Inst Geol & Mineral, Siberian Branch, Moscow 117901, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Univ Auckland, Dept Comp Sci, Auckland 1, New Zealand

Доп.точки доступа:
Gavryushkin, P. N.; Popov, Z. I.; Попов, Захар Иванович; Litasov, K. D.; Gavryushkin, A.
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