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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Shatskiy A. F., Ovchinnikov S. G., Popov Z. I., Ponomarev D. S., Ohtani E.
Заглавие : Phase transformations of Fe3N-Fe4N iron nitrides at pressures up to 30 GPa studied by in situ X-ray diffractometry
Коллективы : Ministry of Education and Science of the Russian Federation [14.B37.21.1261, 14.B25.31.0032]; Siberian Branch, Russian Academy of Sciences [97]
Место публикации : JETP Letters. - 2014. - Vol. 98, Is. 12. - P.805-808. - ISSN 0021-3640, DOI 10.1134/S0021364013250140. - ISSN 1090-6487
Примечания : 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").
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Popov Z. I., Litasov K. D., Gavryushkin P. N., Ovchinnikov S. G., Fedorov A. S.
Заглавие : Theoretical study of γ′-Fe4N and ɛ-FexN iron nitrides at pressures up to 500 GPa
Место публикации : JETP Letters. - 2015. - Vol. 101, Is. 6. - P.371-375. - ISSN 0021, DOI 10.1134/S0021364015060090. - ISSN 10906487(eISSN)
Примечания : Cited References:27. - This work was supported by the Russian Science Foundation (project no. 14-17-00601), by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project Nos. MD-500.2013.5 and NSh-2886.2014.2), by the Ministry of Education and Science of the Russian Federation (project no. 14.B25.31.0032), and by the Presidium of the Russian Academy of Sciences (project no. 2.16)
Предметные рубрики: Initio molecular-dynamics
Augmented-wave method
Magnetic-properties
Transition
ε-Fe3N1+x
Core
Fe4N
Аннотация: The parameters of equations of state of stoichiometric and nonstoichiometric phases of the γ′-Fe4N, ɛ-Fe3N0.75, ɛ-Fe3N, ɛ-Fe3N1.25, and ɛ-Fe3N1.5 iron nitrides in a pressure range up to 500 GPa have been determined using ab initio calculations. The points of the sharp drop and disappearance of the magnetic moment on iron atoms have been found. It has been shown that certain changes in the magnetic moment are accompanied by a change in the volume of a unit cell of the nitrides. The calculated parameters of equations of state demonstrate that the compressibility of both magnetic and nonmagnetic iron nitrides decreases monotonically with an increase in the content of nitrogen.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Serzhantova M. V., Kuzubov A. A., Fedorov A. S., Krasnov P. O., Tomilin F. N.
Заглавие : Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 112, Is. 4. - P664-667. - ISSN 1063-7761, DOI 10.1134/S1063776111030150
Примечания : Cited References: 19
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
ALGORITHM
METALS
ENERGY
Ключевые слова (''Своб.индексиров.''): defect type--divacancies--forbidden band--hexagonal boron nitride--inhomogeneous distribution--nitrogen vacancies--spin densities--theoretical study--vacant levels--boron nitride--defects--deformation--density functional theory--electronic properties--electronic structure--magnetic moments--monolayers--nitrides--boron
Аннотация: The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lower vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.
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