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Second nearest-neighbor modified embedded-atom method interatomic potentials for the Zr-X (X = Co, Fe, Ni) binary alloys
Computational Materials Science. 2025. Vol. 247. Article 113534.
The second nearest-neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials were developed for Zr-X (X = Co, Fe, Ni) binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Zr-Co, Zr-Fe and Zr-Ni binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. The results obtained by MD simulation using the 2NN-MEAM potentials exhibited good consistency with the experimental data or first-principles calculations. The potentials can be utilized to investigate the atomic scale physical metallurgy of Zr-based binary, multinary and high entropy alloys and adjust their composition and microstructure to meet the specific requirements entailed in harsh environments.
Qian X., Deng Y., Shchur L. et al., Physica A: Statistical Mechanics and its Applications 2026 Vol. 696 P. 1–13
We perform a Monte Carlo analysis of the Ising model on many three-dimensional lattices. By means of finite-size scaling we obtain the critical points and determine the scaling dimensions. As expected, the critical exponents agree with the three-dimensional Ising universality class for all models. The irrelevant field, as revealed by the correction-to-scaling amplitudes, appears to ...
Added: May 24, 2026
Андреев Д. В., Корнев С. А., Bondarenko G. et al., Перспективные материалы 2026 № 6 С. 5–11
Выполнено сравнительное исследование процессов сильнополевой зарядовой
деградации подзатворного диэлектрика структур металл-диэлектрик-полупроводник (МДП)
с алюминиевым и поликремниевым затвором. Зарядовые явления в МДП-структурах
изучали методом сильнополевой инжекции электронов в диэлектрик в режиме возрастания
плотности стрессового инжекционного тока с кратковременными переключениями
в измерительный режим при постоянной низкой плотности инжекционного тока.
Использование данного метода позволило получить новые данные о процессах зарядовой
деградации подзатворного диэлектрика МДП-структур с ...
Added: May 21, 2026
Melentiev P. N., Калмыков А. С., Гритченко А. С. et al., Успехи физических наук 2024 Т. 194 № 11 С. 1130–1145
Представлен краткий обзор достигнутого уровня оптических методов детектирования единичных молекул в биомедицинских приложениях. Показано, что регистрация флуоресценции единичных молекул красителей, ковалентно связанных с антителами (биомолекулами), совместно с использованием современных методов нанофотоники может быть применена для решения различных задач в биологии и медицине: визуализации биомолекул, токсинов, вирусных частиц, определения ультранизких концентраций аналитов напрямую во взятой пробе, ...
Added: May 21, 2026
Antsiferov P.S., Stepanov L.V., Matiukhin N. D., Review of Scientific Instruments 2025 Vol. 96 No. 12 Article 123506
The article presents the discharge plasma based source of extreme ultraviolet (EUV) radiation. The discharge circuit has been driven by means of stripe line storage with working voltage 10.5 kV. The main feature of the proposed source is that plasma electrons acquire the energy, necessary for the production of multiply charged ions with ionization potentials ...
Added: May 20, 2026
Анциферов П. С., Степанов Л. В., Матюхин Н. Д., Оптика и спектроскопия 2026 Т. 134 № 2 С. 214–218
Сообщено о разработке системы регистрации спектров на ПЗС-линейке для уникального ВУФ спектрометра, построенного на основе сферической дифракционной решетки с радиусом 6.65 m. Была использована линейка HAMAMATSU S11156-2048-02, которая устанавливалась по касательной к окружности Роуланда с возможностью механического перемещения для сканирования спектра. Были получены спектрограммы в диапазоне длин волн 2130-2270 Angstrem. Описана методика сшивки регистрируемых спектральных ...
Added: May 20, 2026
Shipilov F., Barnyakov A., Ivanov A. et al., / Series Physics "arxiv.org". 2026.
A fast simulation of the detector response is a vital task in high-energy physics (HEP). Traditional Monte-Carlo methods form the backbone of modern particle physics simulation software but are computationally expensive. We present a machine-learning-based approach to fast simulation of the Focusing Aerogel Ring Imaging Cherenkov (FARICH) detector response. Given a particle track and momentum, ...
Added: May 19, 2026
Khnkoian G., Galigerov V., Grishichkin Y. et al., , in: Parallel Computational Technologies, 19th International Conference, PCT 2025, Moscow, Russia, April 8–10, 2025, Revised Selected Papers. (CCIS, volume 2891)Vol. 2891.: Springer, 2026. P. 532–545.
This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of Re ≈ 1000 has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results ...
Added: May 19, 2026
Malinovsky A. M., Пилипенко С. В., Mikhalchenko A. O. et al., Astronomy Reports 2026 Vol. 70 P. 1–6
Radiation from rotational transitions of CO molecules in distant galaxies creates a chaotic background with an intensity reaching 1000 Jy/sr at a wavelength of approximately 1 mm. This background will pose a serious problem, when measuring spectral distortions of the cosmic microwave background, in particular, the mu-distortion, which presumably has an intensity of less than ...
Added: May 19, 2026
Kaveev A. K., Fedorov V. V., Pavlov A. V. et al., Journal of Materials Chemistry C 2026 Vol. 14 No. 7 P. 2697–2705
Bismuth nanostructures represent a promising material platform for semiconductor nanooptoelectronics and colorimetry owing to the multi-colored light reflection and quantum confinement. In this work, we study the photoluminescent properties of bismuth nanostructures grown using molecular beam epitaxy on the planar CaF2/Si(111) surface. We demonstrate the different surface morphologies of Bi, ranging from planar films obtained ...
Added: May 19, 2026
Pavlova T., V.M. Shevlyuga (Шевлюга В. М., Applied Surface Science 2026 Vol. 736 P. 166813–166813
The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning tunneling microscopy (STM) and density functional theory (DFT) investigation of single phosphorus atom incorporation into the Si(100) surface. Phosphorus was supplied ...
Added: May 19, 2026
Pasternak D., Romshin A., Khmelnitsky Р. et al., Carbon 2026 Vol. 256 Article 121655
A single-photon source (SPS) is a key component required for quantum communication devices. We report the
discovery of bright diamond-based SPS created by nature. It is shown that narrow (≤2 nm) lines observed in the
500-800 nm range in photoluminescence (PL) spectra of the surface layer of untreated Yakut diamonds rich in
nitrogen and hydrogen are linked to ...
Added: May 19, 2026
A.M. Smirnov, Kurtina D. A., Saitov S. R. et al., Optical Materials: X 2026 Vol. 30 Article 100441
Chiral semiconductor nanostructures and nanoparticles are promising materials for applications in biological sensing, enantioselective separation, photonics, and spin-polarized devices. Here we performed a detailed analysis of optical properties of chiral CdSe nanoplatelets with thickness of 2 and 3 monolayers (ML) with Nacetyl-L-cysteine ligands. We studied the absorption spectra peculiarities, analyzed time-resolved photoluminescence and investigated circular ...
Added: May 18, 2026
Smirnov A., Mantsevich V. N., Saitov S. R. et al., Journal of Applied Physics 2026 Vol. 139 Article 185702
This work presents a comprehensive investigation into the temperature-dependent thermally stimulated conductivity and photoconductivity of vacuum-annealed thin films based on core–shell CdSe/CdS nanoplatelets passivated with oleic acid ligands. Controlled thermal annealing under vacuum conditions leads to a substantial increase in both dark and photoinduced conductivity, which is primarily attributed to partial desorption of the ligands. ...
Added: May 18, 2026
Масютин Д. А., Moiseev E., Komarov S. et al., Письма в Журнал технической физики 2026 Т. 52 № 7 С. 27–30
Исследованы инжекционные полупроводниковые микролазеры с кольцевым резонатором радиусом 15 мкм с несимметричным расположением внутреннего отверстия резонатора. Показано, что асимметрия обеспечивает формирование в диаграмме направленности двух лепестков излучения, разориентированных на 50° относительно оси смещения внутреннего отверстия. Измеренная добротность резонаторов сопоставима с добротностью дисковых резонаторов и находится на уровне ∼ 10^6. ...
Added: May 18, 2026
Rathish S., Andrey S. Vasenko, Thazhathenair A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 18 P. 5386–5394
We demonstrate and rationalize the effect of Au nanoparticles (NPs) on the hierarchical g-C3N4/CeO2 heterojunction. g-C3N4/CeO2 decorated with monodispersed plasmonic Au NPs was synthesized. Detailed analyses showed that CeO2 nanocubes and monodispersed Au NPs were evenly distributed over the 2D g-C3N4 surface, forming a robust interface enriched with abundant active sites. The structure enabled efficient separation of photogenerated charge ...
Added: May 16, 2026
Das A., Paul R., Sharma N. et al., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 728 P. 138830
Niobium-doped TiO2 (Nb-TiO2), demonstrates dual functionality as an efficient photocatalyst for dye degradation and a promising photoelectrocatalyst for water oxidation. Nb incorporation via a facile hydrothermal method was confirmed by XRD (Rietveld refinement), XPS, TEM, FT-IR, Raman, and BET analyses, indicating successful lattice doping and structural modification. Photocatalytic dye degradation experiments were conducted using a model ...
Added: May 16, 2026
I. V. Kolokolov, V. V. Lebedev, Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2026 Vol. 113 No. 5 Article 054117
We theoretically investigate the correlation functions of the phase of a light wave propagating through a
turbulent medium. We use an equation for the logarithm of a wave packet envelope, which includes a secondorder
nonlinear term. Based on this equation, we develop a diagrammatic technique to calculate corrections
to the correlation function obtained in the linear approximation. We ...
Added: May 15, 2026
Мальцева В. Е., Ananyev I., Милевская А. В. et al., Теоретические основы химической технологии 2025 Т. 59 № 3 С. 13–22
Проведено квантово-химическое моделирование механизма экстракции Fe(III) из солянокислого раствора с использованием гидрофобных эвтектических растворителей на основе 1-октанола. Установлено, что путь реакции существенно различается в зависимости от того, является ли инертный компонент донором или акцептором водородной связи в димере с октанолом. На основе оценки прочности водородных связей показано, что более слабое взаимодействие между компонентами упрощает протекание ...
Added: May 13, 2026
Lukacheva S., Zakharova E., Makhaneva A. et al., Journal of Solid State Chemistry 2025 Vol. 345 Article 125223
A new gallium-rich intermetallic Ti2-xNi3Ga9 was synthesized by high-temperature techniques as bulk samples and single crystals. The composition and structure of the compound were established by a combination of single-crystal and powder X-ray analysis and energy-dispersive X-ray spectroscopy. The obtained intermetallic compound crystallizes in its own structure type and has a narrow homogeneous region of ...
Added: February 23, 2026
Mikhail R. Samatov, Liu D., Emir S. Amirov et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 51 P. 13068–13074
Ion migration at grain boundaries (GBs) is a key issue leading to the performance degradation of metal halide perovskites (MHPs). Given the weak lattice interactions, the properties of MHPs are highly sensitive to external strain, which is inevitable in practical applications. Nevertheless, a fundamental understanding of the GB behavior under strain is still lacking. Using ...
Added: December 20, 2025
Babicheva R., Kumar A., Kiran R. et al., Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science 2025 Vol. 56 P. 5646–5663
In the work, simulations using Monte Carlo (MC) and molecular dynamics (MD) methods are carried out to investigate the Nb–Ta–Hf–Zr system refractory high-entropy alloys (HEAs). In particular, the effects of chemical composition and grain boundary (GB) network on short-range ordering (SRO) during combined MC/MD modeling of relaxation mimicking diffusion process are investigated on single-crystalline and ...
Added: November 27, 2025
MDProcessing.jl: Julia Programming Language Application for Molecular Dynamics Trajectory Processing
Pisarev V., Panov M., , in: Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part II* 2.: Springer, 2023. P. 209–222.
Molecular simulations and molecular dynamics in particular are among the most performance-demanding computational methods. As the scale of simulations increases, the task of processing the simulation results becomes a computationally-hungry problem as well. The usual approach to build easy-to-use post-processing tools is based on providing an interface to a high-performance library called from a scripting ...
Added: November 11, 2025
Aliper E., Ryzhov I., Obukhova P. et al., Biochimica et Biophysica Acta - Biomembranes 2026 Vol. 1868 No. 1 Article 184472
Antibodies to peptide 1147 (amino acids 1147-61) of the SARS-CoV-2 protein S are highly diagnostic. Peptide 1147, although located in a region that is partly spatially hidden in the intact protein, is not subject to mutations, suggesting therapeutic potential. The aim of this study was to elucidate the architecture of this region and the way ...
Added: October 20, 2025
Solovykh A., Rybin N., I. S. Novikov et al., Computer Physics Communications 2025 Vol. 319 Article 109902
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the pathintegral molecular dynamics (PIMD) method can fully account for such effects, but requires computationally efficient and accurate models of interatomic interactions. Empirical potentials are fast but may lack sufficient accuracy, whereas quantum-mechanical calculations are highly accurate but ...
Added: October 16, 2025