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Phase transformations of Fe3N-Fe4N iron nitrides at pressures up to 30 GPa studied by in situ X-ray diffractometry / K. D. Litasov [et al.] // JETP Letters. - 2014. - Vol. 98, Is. 12. - P. 805-808, DOI 10.1134/S0021364013250140. - Cited References: 23. - This work was supported by the Ministry of Education and Science of the Russian Federation (project nos. 14.B37.21.1261 and 14.B25.31.0032) and, in part, by the Siberian Branch, Russian Academy of Sciences (integration project no. 97 for 2012-2014). The experiments were performed in cooperation between the Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, and Tohoku University (Global Center of Excellence program "Advanced Science and Technology Center for the Dynamic Earth"). . - ISSN 0021-3640. - ISSN 1090-6487

РУБ Physics, Multidisciplinary
Рубрики:
EQUATION-OF-STATE
   MAGNETIC-PROPERTIES
   EPSILON-Fe3N1+X
   1ST-PRINCIPLES
   DIFFRACTION
   GAMMA-Fe4N
   TRANSITION
   Fe4N
Аннотация: The parameters of the equation of state of the stable epsilon-Fe3Nx (where x = 0.8) nitride in the Fe-N system have been determined at pressures up to 30 GPa and temperatures up to 1273 K. The parameters V-0 = 81.48(2) angstrom(3), K-T = 162(3) GPa, K-T = 4.0 = 1.66(2), gamma(0) = 555 K, and q = 1 have been determined for epsilon-Fe3N0.8 by the approximation of the P V T data with the Vinet equation of state and the thermal parameters within the formalism. No anomalous change in the volume of the cell owing to possible magnetic transitions has been revealed. The instability of Fe4N at high pressures and Fe3N in the presence of a deficit of nitrogen in the system has been established. The stable phase in the temperature range of 300-673 K and the pressure range of 20-30 GPa is epsilon-Fe3N rather than epsilon-Fe3N0.8.

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Публикация на русском языке Фазовые превращения нитридов железа Fe3N–Fe4N при давлении до 30 ГПа, исследованные методом in situ рентгеновской дифрактометрии [Текст] / К. Д. Литасов [и др.] // Письма в Журн. эксперим. и теор. физ. - 2013. - Т. 98 Вып. 11-12. - С. 907-911

Держатели документа:
Russian Acad Sci, Siberian Branch, Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tohoku Univ, Grad Sch Sci, Dept Earth & Planetary Mat Sci, Sendai, Miyagi 9808578, Japan

Доп.точки доступа:
Litasov, K. D.; Shatskiy, A. F.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Popov, Z. I.; Попов, Захар Иванович; Ponomarev, D. S.; Ohtani, E.; Ministry of Education and Science of the Russian Federation [14.B37.21.1261, 14.B25.31.0032]; Siberian Branch, Russian Academy of Sciences [97]
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Theoretical investigation of the structure and properties of the VN(111) monolayer on the MgO(111) surface / A. V. Kuklin [et al.] // Phys. Solid State. - 2014. - Vol. 56, Is. 2. - P. 229-234, DOI 10.1134/S1063783414020164. - Cited References: 27. - This study was supported by the Russian Foundation for Basic Research (project no. 12-02-31417mol_a_2012). . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
NANOCRYSTALLINE VANADIUM NITRIDE
   INITIO MOLECULAR-DYNAMICS
   1ST-PRINCIPLES
   COATINGS
Аннотация: The VN(111) monolayer on the MgO(111) surface has been simulated and optimized in terms of the density functional theory (DFT) calculations. The most favorable arrangement of vanadium nitride on the surface of the magnesium oxide plate has been found. The band structure and densities of states for the VN(111) monolayer have been calculated. It has been concluded based on the densities of states for the VN monolayer on the MgO surface that this structure exhibits properties of a diluted magnetic semiconductor.

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Публикация на русском языке Теоретическое исследование структуры и свойств монослоя VN(111) на поверхности MgO(111) [Текст] / А. В. Куклин [и др.] // Физ. тверд. тела. - 2014. - Т. 56 Вып. 2. - С. 230-234

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuklin, A. V.; Куклин, Артем Валентинович; Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Краснов, Павел Олегович; Russian Foundation for Basic Research [12-02-31417mol_a_2012]
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On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2015. - Vol. 396. - P. 102-105, DOI 10.1016/j.jmmm.2015.08.037. - Cited References: 24. - This work was supported by the government contract of The Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant no. 161500.2014/K). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk: and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   CARBON NANOTUBES
   BASIS-SET
   1ST-PRINCIPLES
   SURFACES
Кл.слова (ненормированные):
Nanotubes -- Cobalt -- Nickel -- Spin polarization -- DFT
Аннотация: The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes' electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
Department of Chemistry, Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Kuklin, A. V.; Куклин, Артем Валентинович
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