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Modified embedded-atom method interatomic potentials for the Al-Mn, Ti-Mn and Cu-Mn binary alloys
Materials Letters. 2024. Vol. 359. Article 135968.
Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) have been developed for Al-Mn, Ti-Mn and Cu-Mn binary alloys. The potentials were utilized to determine structural, mechanical and thermodynamic properties of intermetallic phases, which were in good agreement with the experimental data or first-principles calculations. The potentials can be utilized to study different properties of binary intermetallic compounds (ICs), as well as to complete interatomic potential for (FeCoNiMnCu)-(AlTi)-based high entropy intermetallic compounds (HEICs) and unraveling their physical metallurgy at atomic scales.
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
Корзникова Е. А., Babicheva R. I., Davletbakov A. A. et al., JOURNAL OF MATERIALS SCIENCE: MATERIALS IN ENGINEERING 2026 Vol. 21 Article 84
The influence of crack position and its size on short-range ordering (SRO) and high-temperature cyclic deformation behavior of refractory high-entropy alloy (RHEA) HfNbTiZr using bicrystal models has been investigated by combined Monte-Carlo (MC) and molecular dynamics (MD) simulations. It was revealed that the SRO process is affected not only by the crack size, namely the ...
Added: September 24, 2026
Мальцева В. Е., Милевская А. В., Милевский Н. А. 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
Luo S., Bi Z., Xiong L. et al., Energy and Environmental Sciences 2026 Vol. 19 No. 6 P. 2069–2083
The insufficient coverage of self-assembled monolayer (SAM) and inadequate control of the buried interface of perovskite still limited the performance of perovskite solar cells (PSCs). Herein, we report a reinforcing SAM and managing perovskite buried interface strategy using ethylenediamine tetramethylenephosphonic acid (EAPA) to address these challenges. Firstly, the EAPA solution washes away the unbound or ...
Added: February 25, 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
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
Volynsky P., Urban A., Pavlov K. et al., International Journal of Molecular Sciences 2025 Vol. 26 No. 2 Article 553
Alzheimer’s disease (AD) pathogenesis is correlated with the membrane content
of various lipid species, including cholesterol, whose interactions with amyloid precursor
protein (APP) have been extensively explored. Amyloid-β peptides triggering AD are
products of APP cleavage by secretases, which differ depending on the APP and secretase location
relative to ordered or disordered membrane microdomains. We used high-resolution
NMR to probe ...
Added: October 12, 2025
Chalykh O., Korogod D., Ivan S. Novikov et al., Journal of Chemical Physics 2025 Vol. 163 No. 13 Article 134112
In this study, we investigate the effect of incorporating explicit dispersion interactions in the functional form of machine learning interatomic potentials (MLIPs), particularly in the moment tensor potential and equivariant tensor network potential, for accurate modeling of liquid carbon tetrachloride, methane, and toluene. We demonstrate that the explicit incorporation of dispersion interactions via D2 and ...
Added: October 12, 2025
Ustinov A., Гузев М. А., Дальневосточный математический журнал 2016 Т. 16 № 1 С. 39–43
We use the number theory methods for explicit calculation of a static stress field in the system of a 1D chain harmonic oscillators. The sums defining stress field are presented in terms of Korobov polynomials for arbitrary number of oscillators and arbitrary averaging scale. ...
Added: October 9, 2025
Nesterova I., Kondratyuk N., Budkov Y. et al., Advances in Colloid and Interface Science 2025 Vol. 346 Article 103623
Room temperature ionic liquids show great promise as electrolytes in various technological applications, such as energy storage or electrotunable lubrication. These applications are particularly intriguing due to the specific behavior of ionic liquids in nanoconfinement. While previous research has been focused on optimizing the required characteristics through the selection of electrolyte properties, the contribution of ...
Added: September 2, 2025
Samoilova O., Sudarikov M., Suleymanova I. et al., Materials Today Communications 2024 Vol. 38 Article 108414
In this work, the effect of gold alloying on the microstructure, phase composition, and high-temperature oxidation resistance of Al0.25CoCrFeNiCu high-entropy alloy (HEA) was studied. It is shown that gold is partly incorporated in the dendritic face-centered cubic (fcc) phase, and it is mainly precipitated as intermetallic compounds (ICs) in the interdendritic space. Al2Au and AuCu3 ICs could be precipitated depending ...
Added: January 23, 2025
A. Ostovari Moghaddam, Fereidonnejad R., Mikhailov D. V. et al., Physical Mesomechanics 2024 Vol. 27 No. 4 P. 436–446
Deformation mechanisms of the Al3(TiTaZrNbHf) high entropy intermetallic compound under tensile loading were studied using molecular dynamic simulations. To this end, the site occupancy of the five constituent atoms that form the high entropy sublattice of Al3(TiTaZrNbHf) was first determined by simulating the near-equilibrium melting/crystallization process. It is shown that nuclei of intrinsic stacking faults ...
Added: January 12, 2025
Ostovari Moghaddam A., Fereidonnejad R., Mikhailov D. et al., Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 2024 Vol. 87 Article 102753
Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM)
have been developed for Fe-V and Cr-V binary alloys. The structural, mechanical and thermodynamic properties
of various stable and metastable phases in Fe-V and Cr-V binary systems were calculated by molecular dynamic
(MD) simulation using the developed 2NN-MEAM potentials. A good consistency between the MD-calculated
data and the ...
Added: January 12, 2025
Neuberger A., Shalygin A., Trofimov Y. A. et al., Structure 2025 Vol. 33 No. 1 P. 91–103.e5
TRPV6 is a Ca2+ selective channel that mediates calcium uptake in the gut and contributes to the development
and progression of human cancers. TRPV6 is represented by the ancestral and derived haplotypes
that differ by three non-synonymous polymorphisms, located in the N-terminal ankyrin repeat domain
(C157R), S1–S2 extracellular loop (M378V), and C-terminus (M681T). The ancestral and derived haplotypes
were ...
Added: December 9, 2024
Ahmad Ostovari Moghaddam, Fereidonnejad R., Moaddeli M. et al., 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 ...
Added: November 12, 2024