arXiv subjects

Anatolii V. Mokshin

Publications and source records attributed to Anatolii V. Mokshin.

At least 37 records · Page 2Linked to original sources

arXiv2020

Formation of Regression Model for Analysis of Complex Systems Using Methodology of Genetic Algorithms

This study presents the approach to analyzing the evolution of an arbitrary complex system whose behavior is characterized by a set of different time-dependent factors. The key requirement for these factors is only that they must contain an information about the system; it does not matter at all what the nature (physical, biological, social, economic, etc.) of a complex system is. Within the framework of the presented theoretical approach, the problem of searching for non-linear regression models that express the relationship between these factors for a complex system under study is solved. It will be shown that this problem can be solved using the methodology of \emph{genetic (evolutionary)} algorithms. The resulting regression models make it possible to predict the most probable evolution of the considered system, as well as to determine the significance of some factors and, thereby, to formulate some recommendations to drive by this system. It will be shown that the presented theoretical approach can be used to analyze the data (information) characterizing the educational process in the discipline "Physics" in the secondary school, and to develop the strategies for improving academic performance in this discipline.

physics.data-an↗

arXiv2020

Amorphous Ni50Ti50 Alloy with Nanoporous Structure Generated by Ultrafast Isobaric Cooling

Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure $p = 1.0$ atm in order to study how cooling with extremely high rates ($5\times10^{13}$--$5\times10^{14}$ K/s) affects the formation of pores in amorphous titanium nickelide. For equilibrium liquid phase, vaporization temperature $T_{b}$ and the equation of states in the form of $ρ(T)$ are determined. It is found that the porosity of this amorphous solid does not depend on cooling at such high rates, whereas the pore morphology depends on the magnitude of the cooling rate. The obtained results will be in demand in study of mechanical properties of amorphous metallic foams with a nanoporous structure.

cond-mat.mtrl-sci↗

arXiv2020

Extended Short-Range Order Determines the Overall Structure of Liquid Gallium

Polyvalent metal melts (gallium, tin, bismuth, etc.) have microscopic structural features, which are detected by neutron and X-ray diffraction and which are absent in simple liquids. Based on neutron and X-ray diffraction data and results of \textit{ab initio} molecular dynamics simulations for liquid gallium, we examine the structure of this liquid metal at atomistic level. Time-resolved cluster analysis allows one to reveal that the short-range structural order in liquid gallium is determined by a range of the correlation lengths. This analysis performed over set of independent samples corresponding to equilibrium liquid phase discloses that there are no stable crystalline domains as well as molecule-like Ga$_2$ dimers typical for crystal phases of gallium. Structure of liquid gallium can be reproduced by the simplified model of the close-packed system of soft quasi-spheres. The results can be applied to analyze the fine structure of other polyvalent liquid metals.

cond-mat.soft↗

arXiv2020

Unified scaling law for rate factor of crystallization kinetics

Features of the crystallization kinetics define directly the rate characteristics: the crystal nucleation rate, the crystal growth rate and the so-called kinetic rate factor known also as the attachment rate (of particles to the surface of a crystalline nucleus). We show that the kinetic rate factor as function of the reduced temperature follows a unified scaled power law. This scenario is confirmed by our simulation results for model atomistic systems (crystallizing volumetric liquids and liquid thin film) and by available experimental data for crystallizing polymers. We find that the exponent of this unified scaling law is associated with a measure of the glass-forming ability of a system. The results of the present study extend the idea of a unified description of the rate characteristics of the crystal nucleation and growth kinetics by means of the scaling relations.

cond-mat.mtrl-sci↗

arXiv2020

Electrocrystallization of Supercooled Water Confined between Graphene Layers

A key feature of the crystallization of supercooled water confined in an applied static electric field is that the structural order here is determined not only by usual thermodynamic and kinematic factors (degree of supercooling, difference between chemical potentials for a liquid and a crystal, and viscosity) but also by the strength and direction of the applied electric field, size of a system (size effects), and the geometry of bounding surfaces. In this work, the electrocrystallization of supercooled water confined between ideally flat parallel graphene sheets at a temperature of $T=268$~K has been considered in this work. It has been established that structural order is determined by two characteristic modes. The initial mode correlates with the orientation of dipolar water molecules by the applied electric field. The subsequent mode is characterized by the relaxation of a metastable system to a crystalline phase. The uniform electric field applied perpendicularly to the graphene sheets suppresses structural ordering, whereas the field applied in the lateral direction promotes cubic ice $I_c$.

cond-mat.mtrl-sci↗

arXiv2020

Scaling Relations for Temperature Dependences of the Surface Self-Diffusion Coefficient in Crystallized Molecular Glasses

Crystallization kinetics has features that are universal and independent of the type of crystallized system. The possibility of using scaling relations to describe the temperature dependences of the surface self-diffusion coefficient $D_s$, which is one of the key characteristics of crystallization kinetics, has been demonstrated in application to various crystallized molecular glasses. It has been shown that the surface self-diffusion coefficient $D_s$ as a function of the dimensionless temperature is reproduced by a power law and is universally scaled for all considered systems. The analysis of experimental data has revealed a correlation between the crystallization kinetic characteristics, index of fragility, and criterion of the glass-forming ability of a liquid. It has been shown that this correlation can be obtained within the generalized Einstein-Stokes relation.

cond-mat.mtrl-sci↗

arXiv2019

Electrocrystallization of Supercooled Water Confined by Graphene Walls

Any structural transformation of water is sensitive to an external electric field, since water molecules have dipole moments. We study influence of external uniform electric field on crystallization of supercooled water enclosed between two graphene planes. Crystallization of such the system is caused by ordinary relaxation of the metastable phase into an ordered (crystalline) phase and by dipole alignment induced by an applied electric field. We found that this system at the temperature $T=268$ K, where water has the density $0.94$ g/cm$^3$ and the applied electric field is of the magnitude $E=0.5~\textrm{V}$/Angstrom, crystallizes into the cubic ice with few the defects, and the crystallization proceeds over the time scale $\sim 5.0$ ns. The obtained results can be directly used to develop the methods to drive by water crystallization.

cond-mat.soft↗

arXiv2019

Self-consistent approach to the description of relaxation processes in classical multiparticle systems

The concept of time correlation functions is a very convenient theoretical tool in describing relaxation processes in multiparticle systems because, on one hand, correlation functions are directly related to experimentally measured quantities (for example, intensities in spectroscopic studies and kinetic coefficients via the Kubo-Green relation) and, on the other hand, the concept is also applicable beyond the equilibrium case. We show that the formalism of memory functions and the method of recurrence relations allow formulating a self-consistent approach for describing relaxation processes in classical multiparticle systems without needing a priori approximations of time correlation functions by model dependencies and with the satisfaction of sum rules and other physical conditions guaranteed. We also demonstrate that the approach can be used to treat the simplest relaxation scenarios and to develop microscopic theories of transport phenomena in liquids, the propagation of density fluctuations in equilibrium simple liquids, and structure relaxation in supercooled liquids. This approach generalizes the mode-coupling approximation in the Götze-Leutheusser realization and the Yulmetyev-Shurygin correlation approximations.

cond-mat.stat-mech↗

arXiv2019

Remarkable nuances of crystallization: From ordinary crystal nucleation to rival mechanisms of crystallite coalescence

Crystal growth and crystal coalescence processes in supercooled systems strongly depend on the concentration of crystallization centers. We perform atomistic dynamics simulations of the crystallization process in the ultrathin metallic film at different supercooling levels corresponding to supercooled liquid and amorphous solid states. Scaled relations are applied to identify the characteristic regimes in the time-dependent crystalline nuclei concentration: steady-state nucleation regime, saturation regime and coalescence regime. We show that the crystal growth at the saturation regime appears due to mixing nucleation and coalescence processes. We find that the crystallite coalescence realizes mainly through the mechanism of restructurization/absorption of crystal nuclei, whereas the mechanism of oriented attachment is manifested only at low levels of supercooling.

cond-mat.mtrl-sci↗

arXiv2019

Structure and Morphology of Crystalline Nuclei arising in a Crystallizing Liquid Metallic Film

Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the present work, we study the influence of supercooling on the structure and morphology of the crystalline nuclei arising and growing within a liquid metallic film. The cluster analysis allows us to compute the diffraction patterns and to evaluate the morphological characteristics (the linear sizes of the homogeneous part and the thickness of the surface layer) of the crystalline nuclei emergent in the system at different levels of supercooling. We find that the liquid metallic film at the temperatures corresponded to low supercooling levels crystallizes into a monocrystal, whereas a polycrystalline structure forms at deep supercooling levels. We find that the temperature dependence of critical size of the crystalline nuclei contains two distinguishable regimes with the crossover temperature $T/T_{g}\approx1.15$ ($T_{g}$ is the glass transition temperature), which appears due to the specific geometry of the system.

cond-mat.mtrl-sci↗

arXiv2018

Change in the Crystallization Features of Supercooled Liquid Metal with an Increase in the Supercooling Level

The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the liquid at various supercooling levels, including those corresponding to an amorphous state, have been determined. The sizes and shapes of formed crystal grains have been estimated statistically. The results indicate that the mechanisms of nucleation occurs throughout the entire considered temperature range. The crystallization of the system at low supercooling levels occurs through a mononuclear scenario. A high concentration of crystal nuclei formed at high supercooling levels (i.e., at temperatures comparable to and below the glass transition temperature $T_g$) creates the semblance of the presence of branched structures, which is sometimes erroneously interpreted as a signature of phase separation. The temperature dependence of the maximum concentration of crystal grains demonstrates two regimes the transition between which occurs at a temperature comparable to the glass transition temperature $T_g$.

cond-mat.mtrl-sci↗

arXiv2018

Self-Consistent Description of Local Density Dynamics in Simple Liquids. The Case of Molten Lithium

The dynamic structure factor is the quantity, which can be measured by means of Brillouin light-scattering as well as by means of inelastic scattering of neutrons and X-rays. The spectral (or frequency) moments of the dynamic structure factor define directly the sum rules of the scattering law. The theoretical scheme formulated in this study allows one to describe the dynamics of local density fluctuations in simple liquids and to obtain the expression of the dynamic structure factor in terms of the spectral moments. The theory satisfies all the sum rules, and the obtained expression for the dynamic structure factor yields correct extrapolations into the hydrodynamic limit as well as into the free-particle dynamics limit. We discuss correspondence of this theory with the generalized hydrodynamics and with the viscoelastic models, which are commonly used to analyze the data of inelastic neutron and X-ray scattering in liquids. In particular, we reveal that the postulated condition of the viscoelastic model for the memory function can be directly obtained within the presented theory. The dynamic structure factor of liquid lithium is computed on the basis of the presented theory, and various features of the scattering spectra are evaluated. It is found that the theoretical results are in agreement with inelastic X-ray scattering data.

cond-mat.soft↗

arXiv2017

Morphology of Critically-Sized Crystalline Nuclei at Shear-Induced Crystal Nucleation in Amorphous Solid

In this work we study morphological characteristics of the critically-sized crystalline nuclei at initial stage of the shear-induced crystallization of a model single-component amorphous (glassy) system. These characteristics are estimated quantitatively through statistical treatment of the non-equilibrium molecular dynamics simulation results for the system under steady shear at various (fixed) values of the shear rate $\dotγ$ and at different temperatures. It is found that the sheared glassy system is crystallized through nucleation mechanism. From analysis of a time-dependent trajectories of the largest crystalline nuclei, the critical size $n_{c}$ and the nucleation time $τ_{c}$ were defined. It is shown that the critically-sized nuclei in the system are oriented within the shear-gradient $xy$-plane at moderate and high shear rates; and a tilt angle of the oriented nuclei depends on the shear rate. At extremely high shear rates and at shear deformation of the system more than $60$\%, the tilt angle of the nuclei tends to take the value $\simeq45^\circ$ respective to the shear direction. We found that this feature depends weakly on the temperature. Asphericity of the nucleus shape increases with increasing shear rate, that is verified by increasing value of the asphericity parameter and by the contour of the pair distribution function calculated for the particles of the critically-sized nuclei. The critical size increases with increasing shear rate according to the power-law, $n_{c}\propto(\dotγτ_{c})^{1/3}$, whereas the shape of the critically-sized nucleus changes from spherical to the elongated ellipsoidal. We found that the $n_{c}$-dependencies of the nuclei deformation parameter evaluated for the system at different temperatures and shear rates are collapsed into unified master-curve.

cond-mat.mtrl-sci↗

arXiv2017

Kinetics of the Crystalline Nuclei Growth in Glassy Systems

In this work, we study the crystalline nuclei growth in glassy systems focusing primarily on the early stages of the process, at which the size of a growing nucleus is still comparable with the critical size. On the basis of molecular dynamics simulation results for two crystallizing glassy systems, we evaluate the growth laws of the crystalline nuclei and the parameters of the growth kinetics at the temperatures corresponding to deep supercoolings; herein, the statistical treatment of the simulation results is done within the mean-first-passage-time method. It is found for the considered systems at different temperatures that the crystal growth laws rescaled onto the waiting times of the critically-sized nucleus follow the unified dependence, that can simplify significantly theoretical description of the post-nucleation growth of crystalline nuclei. The evaluated size-dependent growth rates are characterized by transition to the steady-state growth regime, which depends on the temperature and occurs in the glassy systems when the size of a growing nucleus becomes two-three times larger than a critical size. It is suggested to consider the temperature dependencies of the crystal growth rate characteristics by using the reduced temperature scale $\widetilde{T}$. Thus, it is revealed that the scaled values of the crystal growth rate characteristics (namely, the steady-state growth rate and the attachment rate for the critically-sized nucleus) as functions of the reduced temperature $\widetilde{T}$ for glassy systems follow the unified power-law dependencies. This finding is supported by available simulation results; the correspondence with the experimental data for the crystal growth rate in glassy systems at the temperatures near the glass transition is also discussed.

cond-mat.dis-nn↗

arXiv2017

A model solution of the generalized Langevin equation: Emergence and Breaking of Time-Scale Invariance in Single-Particle Dynamics of Liquids

It is shown that the solution of generalized Langevin equation can be obtained on the basis of simple comparison of the time scale for the velocity autocorrelation function of a particle (atom, molecule) and of the time scale for the corresponding memory function. The result expression for the velocity autocorrelation function contains dependence on the non-Markovity parameter, which allows one to take into account memory effects of the investigated phenomena. It is demonstrated for the cases of liquid tin and liquid lithium that the obtained expression for the velocity autocorrelation function is in a good agreement with the molecular dynamics simulation results.

cond-mat.stat-mech↗

arXiv2017

Three-Particle Correlations in Liquid and Amorphous Aluminium

Analysis of three-particle correlations is performed on the basis of simulation data of atomic dynamics in liquid and amorphous aluminium. A three-particle correlation function is introduced to characterize the relative positions of various three particles -- the so-called triplets. Various configurations of triplets are found by calculation of pair and three-particle correlation functions. It was found that in the case of liquid aluminium with temperatures $1000\,$K, $1500\,$K, and $2000\,$K the three-particle correlations are more pronounced within the spatial scales, comparable with a size of the second coordination sphere. In the case of amorphous aluminium with temperatures $50\,$K, $100\,$K, and $150\,$K these correlations in the mutual arrangement of three particles are manifested up to spatial scales, which are comparable with a size of the third coordination sphere. Temporal evolution of three-particle correlations is analyzed by using a time-dependent three-particle correlation function, for which an integro-differential equation of type of the generalized Langevin equation is output with help of projection operators technique. A solution of this equation by means of mode-coupling theory is compared with our simulation results. It was found that this solution correctly reproduces the behavior of the time-dependent three-particle correlation functions for liquid and amorphous aluminium.

cond-mat.stat-mech↗

arXiv2015

Scaling law for crystal nucleation time in glasses

Due to high viscosity, glassy systems evolve slowly to the ordered state. Results of molecular dynamics simulation reveal that the structural ordering in glasses becomes observable over "experimental" (finite) time-scale for the range of phase diagram with high values of pressure. We show that the structural ordering in glasses at such conditions is initiated through the nucleation mechanism, and the mechanism spreads to the states at extremely deep levels of supercooling. We find that the scaled values of the nucleation time, $τ_1$ (average waiting time of the first nucleus with the critical size), in glassy systems as a function of the reduced temperature, $\widetilde{T}$, are collapsed onto a single line reproducible by the power-law dependence. This scaling is supported by the simulation results for the model glassy systems for a wide range of temperatures as well as by the experimental data for the stoichiometric glasses at the temperatures near the glass transition.

cond-mat.mtrl-sci↗

arXiv2013

Relaxation Processes in Many Particle Systems -- Recurrence Relations Approach

The general scheme for the treatment of relaxation processes and temporal autocorrelations of dynamical variables for many particle systems is presented in framework of the recurrence relations approach. The time autocorrelation functions and/or their spectral characteristics, which are measurable experimentally (for example, due to spectroscopy techniques) and accessible from particle dynamics simulations, can be found by means of this approach, the main idea of which is the estimation of the so-called frequency parameters. Model cases with the exact and approximative solutions are given and discussed.

cond-mat.stat-mech↗