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Quantum-mechanical calculations of the difference of structural energies C14 and bcc phases C14 Fe and Mo and formation energy of ferromagnetic C14 Fe2Mo Laves phase
Journal of Physics: Conference Series. 2020. Vol. 1431. Article 012059.
Dmitry Vasilyev, Udovsky A.
The structural energies of iron and molybdenum in the BCC and C14 Laves phases in the Fe – Mo system, formation enthalpies and bulk elastic moduli are calculated for further use in the calculations of the BCC / BCC+C14Fe2Mo Laves phase boundary at low (room) temperatures.
Карцев А. И., Сафронов А. А., Радиотехника и электроника 2024 Т. 69 № 10 С. 989–995
The first-principle modeling of two different quasi-two-dimensional phases based on the volume phases Cr2Te3 and CrTe3 is carried out. Structural relaxation of the obtained 2D compounds and their volumetric prototypes was performed within the framework of the density functional method and the projection plane wave method. Magnetic anisotropy in various crystallographic planes of quasi-two-dimensional structures and corresponding ...
Added: March 17, 2026
Pimenov N., Alexey Kartsev, Lebedeva E. et al., Journal of Physics: Condensed Matter 2024 Vol. 36 No. 23 Article 235303
Two-dimensional transition metal dichalcogenides (TMDs) and alloys based on them, is a promising platform for creating opto- and nanoelectronic devices. For layered alloys, there is a strong need to theoretically determine the frequencies of vibrational modes and dependences of their energies on the stoichiometric composition. By comparing experimentally measured Raman modes with theoretical predictions, it ...
Added: March 17, 2026
Chowde Gowda C., Alexey Kartsev, Tiwari N. et al., Small 2024 Vol. 20 No. 47 Article 2405197
A vast majority of electrical devices have integrated magnetic units, which generate constant magnetic fields with noticeable vibrations. The majority of existing nanogenerators acquire energy through friction/mechanical forces and most of these instances overlook acoustic vibrations and magnetic fields. Magnetic two-dimensional (2D) tellurides present a wide range of possibilities for devising a potential flexible energy ...
Added: March 16, 2026
Kushchuk L. I., Veretimus D. K., Lega P. V. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2025 Vol. 18 No. 4 P. 859–863
The densities of electronic states in quasi-two-dimensional vanadium nitrides have been studied using density functional theory and the method of the crystal orbital Hamilton population. The contribution of various orbital pairs and their influence on the stability of the magnetic subsystem of these compounds have been analyzed using the crystal orbital Hamilton population (COHP) algorithm. ...
Added: March 16, 2026
Dmitry Vasilyev, Udovsky A., Journal of Physics: Conference Series 2020 Vol. 1658 Article 012066
The structural energies, formation enthalpies and bulk elastic moduli of bcc iron and molybdenum in the Fe – Mo system, are calculated for further use in the calculations of the bcc / bcc + Fe2Mo Laves phase boundary at low (room) temperatures. ...
Added: July 26, 2025
Dmitry Vasilyev, Journal of Physics: Conference Series 2021 Vol. 1942 Article 012017
In this work, structural, elastic and thermal properties of the Laves phase Fe2Mo (λ-) with the C14-type structure existing in the Fe – Mo system have been investigated using the quantum mechanical calculations within the frame of the density functional theory (DFT). The equilibrium lattice parameters, atoms position coordinates and average magnetic moment of atoms ...
Added: July 26, 2025
Vasilyev Dmitry, Physica B: Condensed Matter 2021 Vol. 621 No. 15 Article 413307
In this work, a new method of searching a most energetically favorable free energy calculated along different thermal expansion paths of a compound is proposed. This makes it possible to reduce the problem to a one-dimensional case and to consider free energy as having one variable - volume. The method was applied to study the ...
Added: July 25, 2025
Dmitry Vasilyev, Physica Status Solidi (B): Basic Research 2023 Vol. 260 No. 1 Article 2200222
The thermal expansion path is calculated for the Co7Mo6 compound, with the structure of μ-phase, from T = 0 to 1500 K which is below its decomposition temperature. The method allowing to reduce the problem to a 1D case and considering the energy as depending on only one variable, the volume, is used. The thermodynamic properties of Co7Mo6 ...
Added: July 25, 2025
Dmitry Vasilyev, Materials Today Communications 2023 Vol. 35 Article 105550
Precipitation of the intermetallic Fe2Mo Laves phase at the interface between the nuclear fuel and the fuel element cladding can significantly weaken the strength characteristics of the cladding and fuel. Despite the importance of designing materials for the cladding of fuel rods, the thermodynamic properties and the trajectory of the thermal expansion of the Fe2Mo ...
Added: July 25, 2025
Dmitry Vasilyev, Physical Chemistry Chemical Physics 2024 Vol. 26 P. 3482–3499
The intermetallic μ-phase, which precipitates in steels and superalloys, can noticeably soften the mechanical properties of their matrix. Despite the importance of developing superalloys and steels, the thermodynamic properties and directions of thermal expansion of the μ-phase are still poorly studied. In this work, the thermal expansion paths, elastic, thermal and thermodynamic properties of the ...
Added: July 25, 2025
Kuzmin A. V., Хасанова Э. И., Мелетов К. П. et al., Журнал экспериментальной и теоретической физики 2024 Т. 166 № 6 С. 795–812
Методами рентгеноструктурного анализа (РСА), спектроскопии комбинационного рассеяния света (КРС) и квантово-химического моделирования были исследованы особенности температурного поведения термоактивированного конформационного беспорядка концевых этиленовых групп −C2H4− молекул BEDT-TTF (или ET) в кристаллах квазидвумерного органического проводника κ-(BEDT-TTF)2Cu[N(CN)2]Cl при температурах от 112 K до 289 K. При медленном охлаждении со скоростью −4K/ч и шагом в 10 K были измерены ...
Added: April 30, 2025
Argunov E. V., A.I. Kartsev, Chernyshova E. V. et al., Journal of Physics and Chemistry of Solids 2025 Vol. 202 Article 112655
In this work, we have studied the influence of bismuth on thermoelectric properties of Pb(1−x)BixSnS2 (0 ≤ x ≤ 0.1). It was demonstrated that the addition of bismuth significantly increases electrical conductivity from 83.5 Sm−1 to 1407 Sm−1 at 750 K. The maximum thermoelectric figure of merit zTmax=0.55 was achieved at 750 K. Furthermore, the ...
Added: March 20, 2025
Khakimov D. V., Svitanko I., Pivina T. S., Journal of Molecular Modeling 2024 Vol. 30 Article 93
Using quantum chemistry and atom–atom potential methods, the molecular and crystal structures of cubane 1 and all types of unsubstituted azacubanes 2–22 were calculated. Alternative possible polymorphs of cubane 1 have been proposed. The thermochemical properties of azacubanes in the gas and solid phases were assessed. Thermodynamic aspects of stability are considered, and a significant ...
Added: March 13, 2024
Yartys V., Berezovets V., Vajeeston P. et al., Acta Materialia 2023 Vol. 244 Article 118549
Understanding an interrelation between the structure, chemical composition and hydrogenation properties of intermetallic hydrides is crucial for the improvement of their hydrogen storage performance. Ability to form the hydrides and to tune the thermodynamics and kinetics of their interaction with hydrogen is related to their chemical composition. Some features of the metal–hydrogen interactions remain however ...
Added: February 13, 2024
Straumal B. B., Shchur L., Kagramanyan D. et al., Materials 2023 Vol. 16 No. 16 Article 5560
WC–Co cemented carbides build one of the important classes of metal matrix composites. We show in this paper that the use of machine vision methods makes it possible to obtain sufficiently informative statistical data on the topology of the interfaces between tungsten carbide grains (WC) and a cobalt matrix (Co). For the first time, the ...
Added: August 13, 2023