arXiv subjects

Anatolii V. Mokshin

Publications and source records attributed to Anatolii V. Mokshin.

At least 19 recordsLinked to original sources

arXiv2026

Frenkel line of Yukawa fluids within the self-consistent relaxation theory

For a simple model fluid, the Yukawa fluid, the condition for dynamic crossover, known as the Frenkel line, is defined. The condition is related to the fact that the roton minimum in the dispersion relation of longitudinal acoustic-like excitations exists only when the collective vibrational dynamics of particles dominates in the liquid. Based on the self-consistent relaxation theory for the Yukawa fluid, thermodynamic states are determined in which the roton minimum disappears. The obtained values of the state parameters for the Frenkel line are consistent with the results of studies in which the position of this line on the phase diagram of the Yukawa fluid was determined using molecular dynamics simulations. It is shown that the Frenkel line in this system can be determined directly from the structural characteristic -- the static structure factor. A physical interpretation of the roton minimum frequency for the simple liquids near the Frenkel line is proposed.

cond-mat.stat-mech↗

arXiv2025

Atomic bonding in equilibrium single-component melts. The cases of arsenic, antimony and bismuth

In liquid pnictogens, quasi-stable structures can be formed near melting temperature. The nature of their stability does not have the unified point of view. In the present work, the task of determining the degree of atomic bonding in these structures is solved using the Crystal Orbital Hamilton Population (COHP) method. The original results of ab-initio simulation of arsenic, antimony and bismuth melts near their melting temperatures are used. It is shown that the features of the electron interaction at the level of $p$-orbitals determine the characteristic bond lengths and angles between atoms. It has been established that the stability of structures decreases according to a power law with an increase in the atomic mass of a chemical element and the number of atoms in the structure. The obtained results clarify the understanding the mechanisms of formation of quasi-stable structures in pnictogen melts from first principles.

cond-mat.mtrl-sci↗

arXiv2025

Weak decaying collective-excitation approximation for Yukawa one-component plasmas

In this paper, the theoretical model of weak decaying collective excitations characteristic of many-particle systems with long-range interaction potentials is developed using the example of one-component strongly coupled Yukawa plasmas. The proposed model is based on the self-consistent relaxation theory of collective dynamics and covers spatial scales from extended hydrodynamics to scales related to the mean interparticle distance. The theoretical model reproduces the dynamic structure factor spectra and the corresponding dispersion characteristics in agreement with molecular dynamics simulation data without using any fitting parameters. In the limit of small wave numbers, the correspondence of the proposed theoretical model with the damped harmonic oscillator model is established. The simple analytical expression for the sound attenuation coefficient of strongly coupled Yukawa plasmas is obtained.

physics.plasm-ph↗

arXiv2024

Physical nature of quasi-stable structures existing in antimony melt

Equilibrium antimony melt near the melting temperature is characterised by structural features that are not present in simple single-component liquids. The cause of these features may be long-lived structural formations that are not yet fully understood. The present work provides the detailed characterization of the structures formed in liquid antimony near the melting temperature based on the results of quantum chemical calculations and the available neutron and X-ray diffraction data. The quasi-stable structures in antimony melt are detected with lifetimes exceeding the structural relaxation time of this melt. These structures are characterised by a low degree of order and spatial localisation. It is shown for the first time that the elementary units of these quasi-stable structures are triplets of atoms with characteristic lengths of $3.07$\,Å~and $4.7$\,Å~and characteristic angles of $45$ and $90$ degrees. It was found that these triplets can form chains and percolating clusters up to $\sim15$\,Å~in length. The characteristic lengths of these triplets are fully consistent with the correlation lengths associated with short-range order in the antimony melt as determined by diffraction experiments.

cond-mat.mtrl-sci↗

arXiv2024

Liquid-Liquid Crossover in Water Model: Local Structure vs. Kinetics of Hydrogen Bonds

In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase diagram of the water model, the thermodynamic region corresponding to the equilibrium liquid phase is divided by a line of the smooth liquid-liquid crossover. In the case of the water model, this crossover is revealed by various local order parameters and corresponds to pressures of the order of $3\,150 \pm 350$ atm at ambient temperature. In the vicinity of the crossover, the dynamics of water molecules change significantly, which is reflected, in particular, in the fact that the self-diffusion coefficient reaches its maximum values. In addition, changes in the structure also manifest themselves in changes in the kinetics of hydrogen bonding, which is captured by values of such the quantities as the average lifetime of hydrogen bonding, the average lifetimes of different local coordination numbers, and the frequencies of changes in different local coordination numbers. An interpretation of the hydrogen bond kinetics in terms of the free energy landscape concept in the space of possible coordination numbers is proposed.

cond-mat.soft↗

arXiv2024

Human society under the COVID-19 as a complex system. Mean first-passage time methodology

Human society under the COVID-19 pandemic can be viewed as a complex system, the evolution of which is characterized by such the parameters as the number of newly diseased, the number of seriously ill patients, the number of those who were identified as diseased, etc. To analyze such a complex system, we propose to apply the methodology known in statistical physics as the methodology of the \emph {mean first-passage times}. As will be shown, this methodology makes it possible to determine properly the so-called threshold, at which a spreading viral disease goes into an epidemic regime with accelerated progression. The efficiency of the methodology is demonstrated by the example of data analysis on the spread of the COVID-19 in the Russian Federation as well as separately in one of the regions of the Russian Federation. The methodology can serve as an additional useful tool for solving optimization problems.

physics.soc-ph↗

arXiv2023

Collective ion dynamics in Coulomb one-component plasmas within the self-consistent relaxation theory

In this paper, we present the theoretical formalism describing the collective ion dynamics of the nonideal Coulomb classical one-component plasmas on the basis of the self-consistent relaxation theory. The theory is adapted to account for correlations between the frequency relaxation parameters that characterize the three- and four-particle dynamics and the parameters associated with the two-particle dynamics. The dynamic structure factor spectra and dispersion characteristics calculated for a wide range of wave numbers are in agreement with the molecular dynamics simulation data and the results obtained with the theory of the frequency moments. The proposed formalism reproduces all the features inherent to the Coulomb one-component plasmas and requires only knowledge of the coupling parameter and the information about the structure.

physics.plasm-ph↗

arXiv2023

Calculation of Thermodynamic Characteristics and Sound Velocity for Two-Dimensional Yukawa Fluids Based on a Two-Step Approximation for the Radial Distribution Function

We propose a simple two-step approximation for the radial distribution function of a one-component two-dimensional Yukawa fluid. This approximation is specified by the key parameters of the system: coupling parameter and screening parameter. On the basis of this approximation, analytical expressions are obtained for the same thermodynamic quantities as internal energy, internal pressure, excess entropy in the two-particle approximation, and also longitudinal sound velocity. The theoretical results show an agreement with the results obtained in the case of a true radial distribution function.

cond-mat.stat-mech↗

arXiv2023

Arrhenius Crossover Temperature of Glass-Forming Liquids Predicted by an Artificial Neural Network

The Arrhenius crossover temperature, $T_{A}$, corresponds to a thermodynamic state wherein the atomistic dynamics of a liquid becomes heterogeneous and cooperative; and the activation barrier of diffusion dynamics becomes temperature-dependent at temperatures below $T_{A}$. The theoretical estimation of this temperature is difficult for some types of materials, especially silicates and borates. In these materials, self-diffusion as a function of the temperature $T$ is reproduced by the Arrhenius law, where the activation barrier practically independent on the temperature $T$. The purpose of the present work was to establish the relationship between the Arrhenius crossover temperature $T_{A}$ and the physical properties of liquids directly related to their glass-forming ability. Using a machine learning model, the crossover temperature $T_{A}$ was calculated for silicates, borates, organic compounds and metal melts of various compositions. The empirical values of the glass transition temperature $T_{g}$, the melting temperature $T_{m}$, the ratio of these temperatures $T_{g}/T_{m}$ and the fragility index $m$ were applied as input parameters. It has been established that the temperatures $T_{g}$ and $T_{m}$ are significant parameters, whereas their ratio $T_{g}/T_{m}$ and the fragility index $m$ do not correlate much with the temperature $T_{A}$. An important result of the present work is the analytical equation relating the temperatures $T_{g}$, $T_{m}$ and $T_{A}$, and that, from the algebraic point of view, is the equation for a second-order curved surface. It was shown that this equation allows one to correctly estimate the temperature $T_{A}$ for a large class of materials, regardless of their compositions and glass-forming abilities.

cond-mat.mtrl-sci↗

arXiv2022

Is there a one-to-one correspondence between interparticle interactions and physical properties of liquid?

In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This method belongs to a family of machine learning methods and is implemented through the differential evolution algorithm. As demonstrated for the case of the Lennard-Jones liquid taken as an example, there is no one-to-one correspondence between structure and potential of interparticle interaction of a many-particle disordered system at a certain thermodynamic state. Namely, a whole family of the Mie potentials determined by two parameters $p_{ 1 }$ and $p_{ 2 }$ related to each other according to a certain rule can reproduce properly a unique structure of the Lennard-Jones liquid at a given thermodynamic state. It is noteworthy that this family of the potentials quite correctly reproduces for the Lennard-Jones liquid the transport properties (in particular, the self-diffusion coefficient) over a temperature range as well as the dynamic structure factor, which is one of the key characteristics of the collective dynamics of particles.

physics.comp-ph↗

arXiv2022

Self-Consistent Relaxation Theory of Collective Ion Dynamics in Yukawa One-Component Plasmas under Intermediate Screening Regimes

The self-consistent relaxation theory is employed to describe the collective ion dynamics in strongly coupled Yukawa classical one-component plasmas. The theory is applied to equilibrium states corresponding to intermediate screening regimes with appropriate values of the structure and coupling parameters. The information about the structure (the radial distribution function and the static structure factor) and the thermodynamics of the system is sufficient to describe collective dynamics over a wide range of spatial ranges, namely, from the extended hydrodynamic to the microscopic dynamics scale. The main experimentally measurable characteristics of the equilibrium collective dynamics of ions -- the spectrum of the dynamic structure factor, the dispersion parameters, the speed of sound and the sound attenuation -- are determined within the framework of the theory without using any adjustable parameters. The results demonstrate agreement with molecular dynamics simulations. Thus a direct realization is presented of the key idea of statistical mechanics: for the theoretical description of the collective particle dynamics of equilibrium fluids it is sufficient to know the interparticle interaction potential and the structural characteristics. Comparison with alternative or complementary theoretical approaches is provided.

physics.plasm-ph↗

arXiv2021

A novel view on classification of glass-forming liquids and empirical viscosity model

In the last few decades, theoretical and experimental studies of glass-forming liquids have revealed presence of universal regularities in the viscosity-temperature data. In the present work, we propose a viscosity model for scaling description of experimental viscosity data. A feature of this model is presence of only two adjustable parameters and high accuracy of experimental data approximation by this model for a wide temperature range. The basis of the scaling description is an original temperature scale. Within this scaling description we obtain the transformed Angell plot, in which the area separating "fragile" and "strong" glass-formers emerges. The proposed scaling procedure make it possible to reconsider belonging some liquids to the type of "fragile" glass-formers. The obtained results form basis for development of a generalized scaling description of crystallization kinetics in supercooled liquids and glasses.

cond-mat.soft↗

arXiv2021

Excellent glass former Ni$_{62}$Nb$_{38}$ crystallizing under combined shear and ultra-high pressure

Study of condensed matter in certain extreme conditions allows one to better understand the mechanisms of microscopic structural transformations and to develop materials with completely new mechanical properties. In the present work, we study the structure and crystallization kinetics of bulk metallic glass (BMG) Ni$_{62}$Nb$_{38}$. We show that this BMG is rapidly crystallized under the combined effect of shear deformation and ultrahigh pressure. A threshold pressure required to initiate the formation of a stable crystalline phase is revealed. Shear deformation and pressure lead to the phase separation: two high-density inhomogeneous crystal structures are formed. We find that the crystallization of this BMG occurs in two stages due to the significant difference in the growth rates of Ni and Nb crystalline phases. The results of the present study make a significant contribution to understanding the crystallization and amorphization features of Ni-based BMG's.

cond-mat.mtrl-sci↗

arXiv2021

Thermodynamics of Equilibrium Alkali Plasma. Simple and Accurate Analytical Model for Non-Trivial Case

Analytical equation of state for pure alkali metals (lithium, sodium, potassium, rubidium and cesium) in equilibrium gas phase is proposed. This equation has a simple form, generalizes the equation of state for a perfect gas and is universal for all alkali elements. It correctly reproduces the experimental data for the equilibrium gas phase over a wide range of pressures (up to $\sim 10^5$~Pa) and temperatures (up to $\sim 3 \cdot 10^3$~K). On the basis of this equation of state, expressions for thermal and caloric coefficients as well as for \textit{other physical characteristics} are obtained. The results of this study confirm feasibility of the principle of corresponding states in relation to the group of alkali elements.

cond-mat.mtrl-sci↗

arXiv2021

Mechanical Response of Mesoporous Amorphous NiTi Alloy to External Deformations

The porous titanium nickelide is very popular in various industries due to unique combination of physical and mechanical properties such as shape memory effect, high corrosion resistance, and biocompatibility. The non-equilibrium molecular dynamics simulation was applied to study the influence of porosity degree on mechanical properties of porous amorphous titanium nickelide at uniaxial tension, uniaxial compression, and uniform shear. We have found that the porous amorphous alloy is characterized by a relatively large value of Young's modulus in comparison to its crystalline analogue. It has been found that the system with a percolated network of pores exhibits improved elastic characteristics associated with resistance to tensile and shear. The system contained isolated spherical pores is more resistant to compression and less resistant to tensile and shear. These results can be applied to develop and improve the methods for making amorphous metal foams.

cond-mat.mtrl-sci↗

arXiv2021

Direct evaluation of attachment and detachment rate factors of atoms in crystallizing supercooled liquids

Kinetic rate factors of crystallization have a direct effect on formation and growth of an ordered solid phase in supercooled liquids and glasses. Using crystallizing Lennard-Jones liquid as an example, in the present work we perform a \textit{direct} quantitative estimation of values of the key crystallization kinetic rate factors -- the rate $g^{+}$ of particle attachments to a crystalline nucleus and the rate $g^{-}$ of particle detachments from a nucleus. We propose a numerical approach, according to which a statistical treatment of the results of molecular dynamics simulations was performed without using any model functions and/or fitting parameters. This approach allows one to accurately estimate the critical nucleus size $n_{c}$. We find that for the growing nuclei, whose sizes are larger than the critical size $n_{c}$, the dependence of these kinetic rate factors on the nucleus size $n$ follows a power law. In the case of the subnucleation regime, when the nuclei are smaller than $n_{c}$, the $n$-dependence of the quantity $g^{+}$ is strongly determined by the inherent microscopic properties of a system and this dependence cannot be described in the framework of any universal law (for example, a power law). It has been established that the dependence of the growth rate of a crystalline nucleus on its size goes into the stationary regime at the sizes $n>3n_{c}$ particles.

cond-mat.soft↗

arXiv2020

Collective modes and gapped momentum states in liquid Ga: experiment, theory and simulation

Collective excitations in liquids are important for understanding liquid dynamical and thermodynamic properties. Gapped momentum states (GMS) are a notable feature of liquid dynamics predicted to operate in the transverse sector of collective excitations. Here, we combine inelastic neutron scattering experiments, theory and molecular dynamics modelling to study collective excitations and GMS in liquid Ga in a wide range of temperature and $k$-points. We find that all three lines of enquiry agree for the longitudinal sector of liquid dynamics. In the transverse sector, the experiments agree with theory, modelling as well as earlier X-ray experiments at larger $k$, whereas theory and modelling agree in a wide range of temperature and $k$-points. We observe the emergence and development of the $k$-gap in the transverse sector which increases with temperature and inverse of relaxation time as predicted theoretically.

cond-mat.soft↗

arXiv2020

Elastic Properties and Glass Forming Ability of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ Metallic Alloy

The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $σ$, are investigated by molecular dynamics simulation in the temperature range $T=250-2000$ K and at an external pressure of $p = 1.0$ bar. It is shown that the liquid-glass transition is accompanied by a considerable increase in the shear modulus $G$ and the Young's modulus $E$ (by more than $50\%$). The temperature dependence of the Poisson's ratio exhibits a sharp fall from typical values for metals of approximately $0.32-0.33$ to low values (close to zero), which are characteristic for brittle bulk metallic glasses. Non-monotonic temperature dependence of the longitudinal and transverse sound velocity near the liquid-glass transition is also observed. The glass forming ability of the alloy is evaluated in terms of the fragility index $m$. As found, its value is $m\approx64$ for the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic glass, that is in a good agreement with the experimental data for the Zr-Cu-based metallic glasses.

cond-mat.mtrl-sci↗