A delayed yielding transition in mechanically annealed binary glasses at finite temperature

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A delayed yielding transition in mechanically annealed binary glasses at finite temperature

Journal of Non-Crystalline Solids. 2020. Vol. 548. P. 120324.

Priezjev N.

Priority areas: engineering science

Language: English

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Keywords: Molecular Dynamics Simulations

Publication based on the results of:

Methods for the analysis of the supercomputer efficiency, novel parallel algorithms for molecular dynamics calculations and modeling of transport processes in liquids and biomembranes (2020)

Perovskite nanoparticles Cs4PbBr6 and CsPbBr3: synthesis, analysis and peculiar optical properties

Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.

All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...

Added: May 14, 2026

Ising models on the hydrogen peroxide and other lattices

Qin X., Deng Y., Shchur L. et al., / Series arXiv "math". 2026. No. 2603.02962.

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: April 20, 2026

Algorithmic overlaps as thermodynamic variables: from local to cluster Monte Carlo dynamics in critical phenomena

Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.

We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...

Added: April 20, 2026

Experimental and computational insights into nitrogen retention and controlled release in glauconite-based nanocomposites

Tararushkin E., Ruban A., Bu H. et al., Journal of Molecular Liquids 2026 Vol. 448 Article 129359

This study investigates the molecular mechanisms governing ammonium interactions with glauconite, a potassium- and iron-rich phyllosilicate, focusing on the structure and dynamics of aqueous NH4NO3 solutions confined at mineral interfaces. Glauconite-ammonium nanocomposites (GANs) were prepared with varying ammonium concentrations and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, Brunauer-Emmett-Teller method, ...

Added: February 9, 2026

Determining the boundary of dynamical chaos in the generalized Chirikov map via machine learning

Чернышов Д. П., Satanin A., Shchur L., / Series arXiv "math". 2025.

We investigate the boundary separating regular and chaotic dynamics in the generalized Chirikov map, an extension of the standard map with phase-shifted secondary kicks. Lyapunov maps were computed across the parameter space (K,K(α, τ)) and used to train a convolutional neural network (ResNet18) for binary classification of dynamical regimes. The model reproduces the known critical ...

Added: November 21, 2025

Doping dependence of low-energy charge collective excitations in high-Tc cuprates

Kagan M., Silkin V. M., Efremov D. V., / Series arXiv "math". 2024. No. 2411.12836.

In this study, we analyze the dielectric function of high-Tc cuprates as a function of doping level, taking into account the full energy band dispersion within the CuO2 monolayer. In addition to the conventional two-dimensional (2D) gapless plasmon mode, our findings reveal the existence of three anomalous branches within the plasmon spectrum. Two of these branches ...

Added: November 27, 2024

Influence of anisotropy on the study of critical behavior of spin models by machine learning methods

Sukhoverkhova D., Shchur L., / Series arXiv "math". 2024. No. 2410.14523.

In this paper, we applied a deep neural network to study the issue of knowledge transferability between statistical mechanics models. The following computer experiment was conducted. A convolutional neural network was trained to solve the problem of binary classification of snapshots of the Ising model's spin configuration on a two-dimensional lattice. During testing, snapshots of ...

Added: October 21, 2024

Comparison of the microcanonical population annealing algorithm with the Wang-Landau algorithm

Mozolenko V., Fadeeva Marina, Shchur L., / Series arXiv "math". 2024. No. 2405.10865.

The development of new algorithms for simulations in physics is as important as the development of new analytical methods. In this paper we present a comparison of the recently developed microcanonical population annealing (MCPA) algorithm with the rather mature Wang-Landau algorithm. The comparison is performed on two cases of the Potts model exhibiting a first ...

Added: May 20, 2024

Majorana modes and Fano resonances in Aharonov- Bohm ring with topologically nontrivial superconducting bridge

Kagan M., Аксёнов С. В., / Series Research Square "Research Suqare". 2024. No. 1.

We study different resonances (first of all of the Fano type) in the interference device formed by the Aharonov-Bohm ring with superconducting (SC) wire in the topologically nontrivial state playing a role of a bridge between top and bottom arms. We analyze Majorana modes on the ends of the SC wire and show that the collapse of the ...

Added: April 10, 2024

High-frequency dielectric anomalies in a highly frustrated square kagome lattice nabokoite family compounds ACu7(TeO4)(SO4)5Cl (A=Na, K, Rb, Cs)

Ребров Я. В., Glazkov V., Murtazoev A. F. et al., / Series cond-mat "arxiv.org". 2023.

Nabokoite family compounds ACu7(TeO4)(SO4)5Cl (A=Na, K, Cs, Rb) are one of the candidates for the evasive spin-liquid state predicted for highly-frustrated square kagome lattice (SKL). Their magnetic subsystem includes SKL layers decorated by additional copper ions. All members of this family are characterized by quite high Curie-Weiss temperatures (∼80−200 K), but magnetic ordering was reported ...

Added: January 29, 2024

Nondestructive KPFM-assisted Quality Control in Fabrication of GaAs High-Speed Electronics

Shurakov A., Kaurova N., Belikov I. et al., / Series Physics "arxiv.org". 2022.

In this paper, we report on the method of nondestructive quality control that can be used in fabrication of GaAs high-speed electronics. The method relies on the surface potential mapping and enables rigid in vivo analysis of transport properties of an active electronic device incorporated into a complex integrated circuit. The study is inspired by ...

Added: September 15, 2023

Superconducting spin valves based on a single spiral magnetic layer

Pugach N., Safonchik M. O., Belotelov V. et al., / Series "cond-mat". 2022. No. 2110.00369.

A detailed investigation of a superconducting spin-triplet valve is presented. This spin-valve consists of a superconducting film covering a metal with an intrinsic spiral magnetic order, which could result from competing isotropic exchanges or, if the crystal lattice breaks central symmetry, from asymmetric Dzyaloshinskii-Moriya exchange. Depending on the anisotropy, such a metal may change its ...

Added: November 16, 2022

Charge transport in the spatially correlated exponential random energy landscape: effect of the non-positive correlation function

Novikov S. V., / Series cond-mat "arxiv.org". 2022. No. 2209.14955.

Charge transport in amorphous semiconductors having spatially correlated exponential density of states (DOS) has been considered for the arbitrary behavior of the correlation function of random energies. Average carrier velocity is exactly calculated for the quasi-equilibrium (nondispersive) transport regime. For the symmetric exponential DOS with exponential tails for low and high energies and non-positive correlation ...

Added: November 1, 2022

Software Complex for the Numerical Solution of the Isotropic Imaginary-Axis Eliashberg Equations

Ikhsanov R., Mazur E., Kagan M., / Series "Working papers by Cornell University". 2022. No. 2202.01452.

At present, the task of searching for compounds with a high superconducting transition temperature is a very relevant scientific direction. Usually, the calculation of is carried out by numerically solving the system of Eliashberg equations. In this paper, a set of programs for solving this system written in various forms on the imaginary axis is ...

Added: February 4, 2022

Preliminary modeling as the first stage of targeted organic synthesis

Titov I., Стройлов В. С., Русина П. В. et al., Russian Chemical Reviews 2021 Vol. 90 No. 7 P. 831–867

The review aims to present a classification and applicability analysis of methods for preliminary molecular modelling for targeted organic, catalytic and biocatalytic synthesis. The following three main approaches are considered as a primary classification of the methods: modelling of the target – ligand coordination without structural information on both the target and the resulting complex; ...

Added: December 24, 2021

Theory of Ionic Liquids with Polarizable Ions on a Charged Electrode

Budkov Y., Zavarzin S., Kolesnikov A. L., Journal of Physical Chemistry C 2021 Vol. 125 No. 38 P. 21151–21159

We formulate a general mean-field theory for a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new analytical expression for electric double-layer differential capacitance, determining it as an absolute value of the ratio of the local ...

Added: September 16, 2021

Synthesis, structure, and PDE inhibiting activity of the anionic DNIC with 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiolyl, the nitric oxide donor.

Sanina N., Isaeva U., Utenyshev A. et al., Inorganica Chimica Acta 2021 Vol. 527 Article 120559

A new inhibitor of phosphodiesterase (PDE), i.e., nitric oxide (NO) donor, a water soluble DNIC Na[Fe(C7H5N4S)2(NO)2]⋅2.5H2O (1), has been synthesized. The structure of the new complex, its physical-chemical properties in the solid state and in solutions have been studied experimentally (X-ray analysis, IR, UV-Vis, Mossbauer spectroscopy, mass-spectrometry, and amperometry) and theoretically (quantum-chemical modeling by DFT ...

Added: September 16, 2021

Potassium channel blocker crafted by ɑ-hairpinin scaffold engineering

Tabakmakher V., Gigolaev A., Peigneur S. et al., Biophysical Journal 2021 Vol. 120 No. 12 P. 2471–2481

ɑ-Hairpinins are a family of plant defense peptides with a common fold presenting two short ɑ-helices stabilized by two invariant S–S-bridges. We have shown previously that substitution of just two amino acid residues in a wheat ɑ-hairpinin Tk-AMP-X2 leads to Tk-hefu-2 that features specific affinity to voltage-gated potassium channels KV1.3. Here, we utilize a combined ...

Added: May 18, 2021

Cooling under applied stress rejuvenates amorphous alloys and enhances their ductility

Priezjev N., Metals 2021 Vol. 11 P. 67

The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was first annealed near the glass transition temperature and then rapidly cooled under tension into the glass phase. It is found that at ...

Added: December 30, 2020

Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations

Kondratyuk N., Pisarev V., Ewen J., Journal of Chemical Physics 2020 Vol. 153 No. 15 P. 154502

Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help to accelerate the development of fuels and lubricants with improved performance. In this study, we use molecular dynamics simulations to study the viscosity and density of methylcyclohexane, 1-methylnaphthalene, and their binary mixtures at 323 K and pressures of up to 500 MPa. The simulation ...

Added: October 26, 2020

Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation

Gurina D., Budkov Y., Kiselev M. G., Journal of Physical Chemistry B 2020 Vol. 124 No. 38 P. 8410–8417

Fully atomistic molecular dynamics simulations are employed to study impregnation of the poly(methyl methacrylate) (PMMA) matrix with carbamazepine (CBZ) in supercritical carbon dioxide. The simulation box consists of 108 macromolecules of the polymer sample with the polymerization degree of 100, 57 molecules of CBZ, and 242,522 CO2 molecules. The simulation is performed at 333 K and ...

Added: September 16, 2020

Accelerated rejuvenation in metallic glasses subjected to elastostatic compression along alternating directions

Priezjev N., Journal of Non-Crystalline Solids 2021 Vol. 556 Article 120562

The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture which is first slowly annealed well below the glass transition temperature and then subjected to elastostatic loading either along a single direction or along two and three ...

Added: August 9, 2020

Impact of external amino acids on fluorescent protein chromophore biosynthesis revealed by molecular dynamics and mutagenesis studies

Пахомов А., Фролова А., Табакмахер В. et al., Journal of Photochemistry and Photobiology B: Biology 2020 Vol. 206 P. 111853

The precise positioning of catalytic amino acids against the substrate in an enzyme active site is a crucial factor in biocatalysis. Biosynthesis of the chromophores of fluorescent proteins (FPs) is an autocatalytic process that must conform to these requirements. Here, we show that, in addition to the internal amino acid residues in the proximity of ...

Added: June 10, 2020

Carbamazepine solubility in supercritical CO2: a comprehensive study

Kalikin N., Kurskaya M. V., Ivlev D. V. et al., Journal of Molecular Liquids 2020 Vol. 311 Article 113104

In this paper we present our study of carbamazepine solubility in supercritical carbon dioxide. We have calculated the solubility values along two isochores corresponding to the CO2 densities ρ = 1.1ρcr(CO2) and ρ = 1.3ρcr(CO2), where ρcr(CO2) is the critical density of CO2, in the temperature range from 313 to 383 K, as well as ...

Added: April 9, 2020