?
Structural, elastic and thermal properties of Laves phase Fe2Mo from first principles
Journal of Physics: Conference Series. 2021. Vol. 1942. Article 012017.
Dmitry Vasilyev
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 were calculated. The five independent elastic constants of the strain tensor were calculated by imposing small strains on the crystal lattice. Polycrystalline elastic parameters: bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio (v) were obtained by using the Voigt-Reuss-Hill (VRH) approximation. An assessment of anisotropy of elastic properties was carried out. The Debye temperature and anisotropic sound velocities were predicted. The calculated results were analyzed. The obtained results are useful to improve the understanding of the physical and chemical nature of the Fe2Mo phase.
Dmitriev A., Kornilov V., Batienkov R., Lecture Notes in Civil Engineering 2026 Vol. 886 P. 249–255
Numerous studies have provided compelling evidence that the probability distribution of avalanche sizes follows a power law, and that 1/f noise is present in the stochastic dynamics of landslides. We present a theoretical explanation of these phenomena within the framework of self-organized criticality theory, proposing a discrete-time model in the form of a sandpile cellular ...
Added: October 13, 2026
Dmitriev A., Shulman I., Lebedev A., Studies in Computational Intelligence 2026 Vol. 1265 P. 266–273
A discrete-time model is presented for the self-organization of the X/Twitter social network to the edge of a phase transition, characterized by avalanche-like propagation of information in the network. The model is based on the analogy between the critical dynamics of the X social network and sandpile cellular automata with Manna rule on the Chung-Lu ...
Added: October 13, 2026
Arutyunov K., Kharitonov I. A., Petrosyants K. O., JETP Letters 2026 Vol. 124 No. 6 P. 1–16
Superconducting properties of metallic micro- and nanowires can be entirely different from those of bulk superconductors. Of particular interest is the nonequilibrium current-induced state of a quasi-one-dimensional superconducting channel. The most interesting phenomenon here is the stepped I–V characteristic, explained by a process known as phase slip center activation. If the origin of such step-like ...
Added: October 13, 2026
Makarov D. M., Kalikin N., Fashchevsky K. A. et al., Electrochimica Acta 2026 Vol. 579 Article 150159
Machine learning (ML) has become a powerful tool for accelerating the development of carbon-based supercapacitors;
however, most published models assume that a single predictive framework can describe both conventional
porous carbons and hybrid carbon electrodes. Here, we test this assumption using a comprehensive
benchmark dataset and an extended literature-curated dataset enriched with synthesis- and electrolyte-related
descriptors. Three ML algorithms ...
Added: October 13, 2026
Махлуф М., Ozhegov R., Elezov M. et al., Фотоника 2026 Vol. 20 No. 6 P. 414–423
This paper compares the ranging precision of direct time-of-flight (dToF) and non-line-of-sight (NLOS) LiDAR architectures, both using a superconducting nanowire single-photon detector (SNSPD). Both systems operate at 1550 nm with a 50 ps pulsed laser and time-correlated single-photon counting (TCSPC). The dToF configuration achieved approximately 100 µm precision at 10 m, while the NLOS configuration achieved 500 µm precision for ...
Added: October 12, 2026
Singapore: Springer, 2026.
This volume presents the Proceedings of the 34th IUPAP Conference on Computational Physics (CCP2023), held in Kobe, Japan on August 4–8, 2023. It offers a collection of peer-reviewed articles that highlight recent developments in computational and simulation research across various areas of physics. Key topics include the use of data science, quantum computing, and machine ...
Added: October 12, 2026
Goncharov A., Chibisov A., Advanced Theory and Simulations 2023 Vol. 12 No. 13 Article 2200816
Designing stable quantum computers with the ability to correct errors responsibly requires a detailed understanding of the physical processes that underlie these devices. In this study, detailed quantum mechanical simulations of the atomic structure, charge distribution of electron density, and distribution and orientation of magnetic and quantum states as a function of applied external pressure ...
Added: October 11, 2026
Chibisov A., Gnidenko A., Chibisova M. et al., FlatChem 2023 Vol. 41 Article 100533
Manufacturing precise quantum computers with small errors in quantum operations, long coherence times, and low power consumption is the most important challenge in modern nanoelectronics. To understand the operating modes of such calculators in detail, both the optimal arrangement of the qubit system within the structure and changes in its magnetic properties must be comprehensively ...
Added: October 11, 2026
Wu Z., Yu Y., Chibisov A., Materials Today Energy 2023 Vol. 37 Article 101414
The limited availability of lithium metal resources has led to the development of sodium/potassium-ion batteries due to the abundance and low cost of sodium/potassium. However, finding suitable cathode materials with high capacity, stable cycling performance, and efficient electrochemical interface is still challenging. Herein, the honeycomb layered structures of P2-type A2Ni2TeO6 (A = Na, K) have been explored ...
Added: October 11, 2026
Prokhorenko A., Chibisov A., Gnidenko A. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 41 P. 10295–10300
The development of ultrathin magnets with tunable magnetic properties is essential for advancing quantum computing technologies. In this study, density functional theory (DFT) calculations were employed to investigate the atomic and electronic structures of a ZnO monolayer embedded with cobalt atoms. The impact of spin dynamics on charge transfer within the Co:ZnO system was thoroughly ...
Added: October 11, 2026
Chibisov A., Chibisova M., Modern Electronic Materials 2025 Vol. 71 P. 99–103
The problem of creating energy-efficient quantum computers capable of performing quantum operations without errors is a significant scientific challenge in modern nanoelectronics. This type of computer can be developed using quantum transistors that contain hole qubits and are capable of performing operations on them. Hole qubits are a promising technology for quantum computers due to ...
Added: October 11, 2026
Tyagi V., Srivastava A., Mangal A. et al., Surfaces and Interfaces 2025 Vol. 73 Article 107591
The present work reports the suitability of Functionalized graphene sheet as a sensing material for detecting the diabetes biomarker acetone from Exhaled breath. The adsorption of Acetone on Boron/Nitrogen doped graphene sheet has been investigated using the Density Functional theory (DFT). The interaction between acetone and the graphene surface has been investigated in terms of ...
Added: October 11, 2026
Bulakh S., Chibisov A., Srivastava A., Russian Microelectronics 2026 Vol. 55 P. 311–315
The effect of sulfur vacancies on the electronic structure of a molybdenum disulfide (MoS2) monolayer has been studied using density functional theory (DFT) methods implemented in the VASP software package. The ideal structure and systems with one and two sulfur vacancies and various options of defect localization in the MoS2 structure have been discussed. A ...
Added: October 11, 2026
Vangapandu E., Agrawal S., Kumar S. et al., Materials Science in Semiconductor Processing 2026 Vol. 211 Article 110752
Silicides are widely used as local interconnects in integrated circuits (ICs); thus, their nanostructures shall enjoy significant process compatibility with the IC technology. This work reports the utilization of Gold (Au), copper (Cu), and aluminium (Al)-based mono-silicide nanotubes (zig-zag (ZZ) and armchair (AC)) for nanoscale interconnect applications, through a material-device-circuit co-modelling approach. These nanotubes exhibit ...
Added: October 10, 2026
Ozhegov R., Махлуф М., Goltsman G. et al., Инженерная физика 2026 № 8 С. 27–39
This paper investigates the theoretical limits of object detection within isotropic scattering media using single-photon lidar. Within a simplified model, we derive the fundamental relationship between the maximum attainable detection range and the required photon count per pulse. Two distinct limiting regimes are analyzed: the ballistic photon regime, which maintains high spatial resolution but necessitates ...
Added: October 8, 2026
Didenkulova E., Chugunov V., Didenkulova I., Wave Motion 2026 Vol. 147 Article 103787
This work presents a new analytical solution of the shallow water theory for cylindrical propagation of long tsunami-like waves in the basin of variable depth. Considered model cases are related to tsunami wave propagation from an asteroid fallen into the sea, or from underwater volcanic eruptions. The corresponding bottom geometries represent radially symmetric obstacles such ...
Added: October 8, 2026
Flamarion M., Didenkulova E., Pelinovsky E., Physics Letters A 2026 Vol. 598 Article 132218
In this letter, bipolar solitary wave interactions in the Schamel equation are revisited numerically. Two simulation settings are considered: repeated collisions in a periodic domain, and the interaction of a positive solitary wave with a train of negative polarity solitary waves of equal amplitude. In the first case, when the amplitudes are comparable, the larger ...
Added: October 8, 2026
Isaev T. F., Шаров А. Н., Журнал вычислительной математики и математической физики 2026 Т. 66 № 1 С. 83–93
Исследуются свойства оптических покрытий на основе использования упрощенного симулятора ошибок в толщинах слоев покрытий при их напылении. Обосновывается возможность такого подхода. Выводятся аналитические оценки среднеквадратичного значения нормы вектора ошибок и степени коррелированности ошибок в толщинах слоев покрытия. Изучается зависимость среднеквадратичного значения нормы вектора ошибок и свойств покрытия от уровня случайных ошибок в слоях. ...
Added: October 5, 2026
Осипова А. М., Пилипенко С. В., Novikov D. I. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 Article 063522
We investigate the prospects for observing a specific spectral distortion of the cosmic microwave
background, which occurs due to the anisotropy of the radiation when it is scattered by hot plasma of
galaxy clusters. Detection of this anisotropic Sunyaev-Zel’dovich effect would enable an independent
measurement of the CMB anisotropy multipoles with l 1⁄4 1, 2, 3, allow the ...
Added: October 5, 2026
Kartsev A., Васильев Д. А., Kushchuk L. et al., Materials Today Communications 2026
Amorphous carbon coatings, including diamond-like carbon (DLC), exhibit a wide range of structural and mechanical properties governed by the local bonding topology (the sp2/sp3 ratio), as well as by deposition conditions and substrate material. Recently, machine-learning interatomic potentials trained predominantly on density functional theory (DFT) reference data have significantly advanced multiscale modeling of amorphous carbon ...
Added: September 28, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Dmitry Vasilyev, Gorev V., Ikhsanov R. et al., Journal of Materials Science 2026 No. 61 P. 25452–25470
The orthorhombic phase of 𝛼-Mo2 C is a key component in electrocatalytic applications, as Mo2C-based catalysts can exhibit catalytic performance comparable to or exceeding that of noble metals. Despite its technological relevance, theoretical understanding of the anisotropy in the thermal expansion and related thermoelastic properties of 𝛼-Mo2 C remains limited. In this work, first-principles calculations ...
Added: July 23, 2026
Nishant T., Kartsev A., Saswata G. et al., Journal of Materials Chemistry C 2026 Article -
Overheating remains a critical limitation in high-performance electronic and computing systems,
necessitating the development of efficient thermal management fluids. In this work, a magnetically
responsive hybrid ferrofluid was developed by incorporating two-dimensional hexagonal boron nitride
(2D-hBN) nanosheets into a Mn–Zn–ferrite-based ferrofluid. The hybrid system retains magnetic
responsiveness while leveraging the high in-plane thermal conductivity and chemical stability of 2D-hBN
nanosheets. ...
Added: June 2, 2026
Kartsev A., 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