arXiv subjects

Nikolai V. Priezjev

Publications and source records attributed to Nikolai V. Priezjev.

At least 37 records · Page 2Linked to original sources

arXiv2018

The influence of complex thermal treatment on mechanical properties of amorphous materials

We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive binary mixture, which is annealed from the liquid to the glassy state with various cooling rates and then either aged at constant temperature or subjected to thermal treatment. We found that in comparison to aged samples, thermal cycling with respect to a reference temperature of approximately half the glass transition temperature leads to more relaxed states with lower levels of potential energy. The largest energy decrease was observed for rapidly quenched glasses cycled with the thermal amplitude slightly smaller than the reference temperature. Following the thermal treatment, the mechanical properties were probed via uniaxial tensile strain at the reference temperature and constant pressure. The numerical results indicate an inverse correlation between the levels of potential energy and values of the elastic modulus and yield stress as a function of the thermal amplitude.

cond-mat.soft↗

arXiv2018

The potential energy states and mechanical properties of thermally cycled binary glasses

The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with strongly non-additive cross interactions, which is annealed across the glass transition with different cooling rates and then exposed to one thousand thermal cycles at constant pressure. We found that during the first few hundred transient cycles, the potential energy minima after eachcycle gradually decrease and the structural relaxation proceeds via collective, irreversible displacements of atoms. With increasing cycle number, the amplitudes of the volume and potential energy oscillations are significantly reduced, and the potential energy minima saturate to a constant value that depends on the thermal amplitude and cooling rate. In the steady state, the glasses thermally expand and contract but most of the atoms return to theircages after each cycle, similar to limit cycles found in periodically driven amorphous materials. The results of tensile tests demonstrate that the elastic modulus and the yielding peak, evaluated after the thermal treatment, acquire maximum values at a particular thermal amplitude, which coincides with the minimum of the potential energy.

cond-mat.soft↗

arXiv2018

Structural transformations during periodic deformation of low-porosity amorphous materials

Atomistic simulations are employed to study structural evolution of pore ensembles in binary glasses under periodic shear deformation with varied amplitude. The consideration is given to porous systems in the limit of low porosity. The initial ensembles of pores are comprised of multiple pores with small sizes, which are approximately normally distributed. As periodic loading proceeds, the ensembles evolve into configurations with a few large-scale pores and significantly reduced number of small pores. These structural changes are reflected in the skewed shapes of the pore-size distribution functions and the appearance of a distinct peak at large length scales after hundreds of shear cycles. Moreover, periodic shear causes substantial densification of solid domains in the porous systems. The structural evolution of pore ensembles is found to stem from the formation of shear-band like regions of enhanced particle mobility after a number of transient cycles. The spatial extent of increased mobility depends strongly on the strain amplitude. A scaling theory is developed to qualitatively describe the transformation of the pore initial configurations of small-size voids into larger-scale void agglomerates.

cond-mat.soft↗

arXiv2018

The influence of periodic shear on structural relaxation and pore redistribution in binary glasses

The evolution of porous structure, potential energy and local density in binary glasses under oscillatory shear deformation is investigated using molecular dynamics simulations. The porous glasses were initially prepared via a rapid thermal quench from the liquid state across the glass transition and allowed to phase separate and solidify at constant volume, thus producing an extended porous network in an amorphous solid. We find that under periodic shear, the potential energy decreases over consecutive cycles due to gradual rearrangement of the glassy material, and the minimum of the potential energy after thousands of shear cycles is lower at larger strain amplitudes. Moreover, with increasing cycle number, the pore size distributions become more skewed toward larger length scales where a distinct peak is developed and the peak intensity is enhanced at larger strain amplitudes. The numerical analysis of the local density distribution functions demonstrates that cyclic loading leads to formation of higher density solid domains and homogenization of the glass phase with reduced density.

cond-mat.soft↗

arXiv2018

The effect of cryogenic thermal cycling on aging, rejuvenation, and mechanical properties of metallic glasses

The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with different cooling rates from the liquid phase to a low temperature well below the glass transition. The thermal treatment is applied by repeatedly heating and cooling the system at constant pressure, thus temporarily inducing internal stresses upon thermal expansion. We find that poorly annealed glasses are relocated to progressively lower levels of potential energy over consecutive cycles, whereas well annealed glasses can be rejuvenated at sufficiently large amplitudes of thermal cycling. Moreover, the lowest levels of potential energy after one hundred cycles are detected at a certain temperature amplitude for all cooling rates. The structural transition to different energy states is accompanied by collective nonaffine displacements of atoms that are organized into clusters, whose typical size becomes larger with increasing cooling rate or temperature amplitude. We show that the elastic modulus and the peak value of the stress overshoot exhibit distinct maxima at the cycling amplitude, which corresponds to the minimum of the potential energy. The simulation results indicate that the yielding peak as a function of the cycling amplitude for quickly annealed glasses represents a lower bound for the maximum stress in glasses prepared with lower cooling rates.

cond-mat.soft↗

arXiv2018

Structural relaxation of porous glasses due to internal stresses and deformation under tensile loading at constant pressure

The time evolution of the pore size distributions and mechanical properties of amorphous solids at constant pressure is studied using molecular dynamics simulations. The porous glasses were initially prepared at constant volume conditions via a rapid thermal quench from the liquid state to the glassy region and allowing for simultaneous phase separation and material solidification. We found that at constant pressure and low temperature, the porous network becomes more compact and the glassy systems relocate to progressively lower levels of the potential energy. Although the elastic modulus and the average glass density both increase with the waiting time, their dependence is described by the power-law function with the same exponent. Moreover, the results of numerical simulations demonstrated that under tensile loading at constant pressure, low-density porous samples become significantly deformed and break up into separate domains at high strain, while dense glasses form a nearly homogeneous solid material.

cond-mat.soft↗

arXiv2018

The critical pressure for microfiltration of oil-in-water emulsions using slotted-pore membranes

The influence of geometrical parameters and fluid properties on the critical pressure of permeation of an oil micro-droplet into a slotted pore is studied numerically by solving the Navier-Stokes equations. We consider a long slotted pore, which is partially blocked by the oil droplet but allows a finite permeate flux. An analytical estimate of the critical permeation pressure is obtained from a force balance model that involves the drag force from the flow around the droplet and surface tension forces as well as the pressure variation inside the pore. It was found that numerical results for the critical pressure as a function of the oil-to-water viscosity ratio, surface tension coefficient, contact angle, and droplet radius agree well with theoretical predictions. Our results show that the critical permeation pressure depends linearly on the surface tension coefficient, while the critical pressure nearly saturates at sufficiently large values of the viscosity ratio or the droplet radius. These findings are important for an optimal design and enhanced performance of microfiltration systems with slotted pores.

cond-mat.soft↗

arXiv2018

Slow relaxation dynamics in binary glasses during stress-controlled, tension-compression cyclic loading

The effect of cyclic loading on relaxation dynamics and mechanical properties of metallic glasses is studied using molecular dynamics simulations. We consider the Kob-Andersen three-dimensional binary mixture rapidly cooled across the glass transition and subjected to thousands of tension-compression cycles in the elastic range. It was found that during cyclic loading at constant pressure, the system is relocated to progressively lower levels of the potential energy, thus promoting greater densification and higher strength. Furthermore, with increasing stress amplitude, the average glass density increases and the minimum of the potential energy becomes deeper, while the elastic modulus is reduced. The typical size of clusters of atoms with large nonaffine displacements becomes smaller over consecutive cycles, which correlates with the gradual decrease in the potential energy. These results are important for thermomechanical processing of metallic glasses with improved mechanical properties.

cond-mat.soft↗

arXiv2018

The yielding transition in periodically sheared binary glasses at finite temperature

Non-equilibrium molecular dynamics simulations are performed to investigate the dynamic behavior of three-dimensional binary glasses prepared via an instantaneous quench across the glass transition. We found that with increasing strain amplitude up to a critical value, the potential energy approaches lower minima in steady state, whereas the amplitude of shear stress oscillations becomes larger. Below the yielding transition, the storage modulus dominates the mechanical response, and the gradual decay of the potential energy over consecutive cycles is accompanied by reduction in size of transient clusters of atoms with large nonaffine displacements. In contrast, above the yield strain, the loss modulus increases and the system settles at a higher level of potential energy due to formation of a system-spanning shear band after a number of transient cycles.

cond-mat.soft↗

arXiv2017

Structural transformations in porous glasses under mechanical loading. II. Compression

The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature binary mixture below the glass transition into the phase coexistence region. With decreasing average glass density, the pore morphology in quiescent samples varies from a random distribution of compact voids to a porous network embedded in a continuous glass phase. We find that during compressive loading at constant volume, the porous structure is linearly transformed in the elastic regime and the elastic modulus follows a power-law increase as a function of the average glass density. Upon further compression, pores deform significantly and coalesce into large voids leading to formation of domains with nearly homogeneous glass phase, which provides an enhanced resistance to deformation at high strain.

cond-mat.soft↗

arXiv2017

Structural transformations in porous glasses under mechanical loading. I. Tension

The evolution of porous structure and mechanical properties of binary glasses under tensile loading were examined using molecular dynamics simulations. We consider vitreous systems obtained in the process of phase separation after a rapid isochoric quench of a glass-forming liquid to a temperature below the glass transition. The porous structure in undeformed samples varies from a connected porous network to a random distribution of isolated pores upon increasing average glass density. We find that at small strain, the elastic modulus follows a power-law dependence on the average glass density and the pore size distribution remains nearly the same as in quiescent samples. Upon further loading, the pores become significantly deformed and coalesce into larger voids that leads to formation of system-spanning empty regions associated with breaking of the material.

cond-mat.soft↗

arXiv2017

Wetting properties of structured interfaces composed of surface-attached spherical nanoparticles

The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via an array of spherical nanoparticles with controlled wettability. We find that in the absence of an external pressure, the liquid interface is flat and its location relative to the solid substrate is determined by the particle size and the local contact angle. With increasing pressure on the liquid film, the interface becomes more curved and the three-phase contact line is displaced along the spherical surface but remains stable due to re-entrant geometry. It is demonstrated that the results of molecular dynamics simulations for the critical pressure of the Cassie-Baxter wetting state agree well with the estimate of the critical pressure obtained by numerical minimization of the interfacial energy.

cond-mat.soft↗

arXiv2017

Evolution of the pore size distribution in sheared binary glasses

Molecular dynamics simulations are carried out to investigate mechanical properties and porous structure of binary glasses subjected to steady shear. The model vitreous systems were prepared via thermal quench at constant volume to a temperature well below the glass transition. The quiescent samples are characterized by a relatively narrow pore size distribution whose mean size is larger at lower glass densities. We find that in the linear regime of deformation, the shear modulus is a strong function of porosity, and the individual pores become slightly stretched while their structural topology remains unaffected. By contrast, with further increasing strain, the shear stress saturates to a density-dependent plateau value, which is accompanied by pore coalescence and a gradual development of a broader pore size distribution with a discrete set of peaks at large length scales.

cond-mat.soft↗

arXiv2017

Distributions of pore sizes and atomic densities in binary glasses revealed by molecular dynamics simulations

We report on the results of a molecular dynamics simulation study of binodal glassy systems, formed in the process of isochoric rapid quenching from a high-temperature fluid phase. The transition to vitreous state occurs due to concurrent spinodal decomposition and solidification of the matter. The study is focused on topographies of the porous solid structures and their dependence on temperature and average density. To quantify the pore-size distributions, we put forth a scaling relation that provides a robust data collapse in systems with high porosity. We also find that the local density of glassy phases is broadly distributed, and, with increasing average glass density, a distinct peak in the local density distribution is displaced toward higher values.

cond-mat.soft↗

arXiv2017

Mechanical annealing of model glasses: Effects of strain amplitude and temperature

Molecular dynamics simulations are performed to examine the dynamic response of amorphous solids to oscillatory shear at finite temperatures. The data were collected from a poorly annealed binary glass, which was deformed periodically in the elastic regime during several hundred shear cycles. We found that the characteristic time required to reach a steady state with a minimum potential energy is longer at higher temperatures and larger strain amplitudes. With decreasing strain amplitude, the asymptotic value of the potential energy increases but it remains lower than in quiescent samples. The transient decay of the potential energy correlates well with a gradual decrease in the volume occupied by atoms with large nonaffine displacements. By contrast, the maximum amplitude of shear stress oscillations is attained relatively quickly when a large part of the system starts to deform reversibly.

cond-mat.soft↗

arXiv2017

Molecular dynamics simulations of the rotational and translational diffusion of a Janus rod-shaped nanoparticle

The diffusion of a Janus rod-shaped nanoparticle in a dense Lennard-Jones fluid is studied using molecular dynamics (MD) simulations. The Janus particle is modeled as a rigid cylinder whose atoms on each half-side have different interaction energies with fluid molecules, thus comprising wetting and nonwetting surfaces. We found that both rotational and translational diffusion coefficients are larger for Janus particles with higher wettability contrast, and these values are bound between the two limiting cases of uniformly wetting and nonwetting particles. It was also shown that values of the diffusion coefficients for displacements parallel and perpendicular to the major axis of a uniformly wetting particle agree well with analytical predictions despite a finite slip at the particle surface present in MD simulations. It was further demonstrated that diffusion of Janus particles is markedly different from that of uniform particles; namely, Janus particles preferentially rotate and orient their nonwetting sides along the displacement vector to reduce drag. This correlation between translation and rotation is consistent with the previous results on diffusive dynamics of a spherical Janus particle with two hemispheres of different wettability.

cond-mat.soft↗

arXiv2016

Collective nonaffine displacements in amorphous materials during large-amplitude oscillatory shear

Using molecular dynamics simulations, we study the transient response of a binary Lennard-Jones glass subjected to periodic shear deformation. The amorphous solid is modelled as the three-dimensional Kob-Andersen binary mixture at a low temperature. The cyclic loading is applied to slowly annealed, quiescent samples, which induces irreversible particle rearrangements at large strain amplitudes, leading to stress-strain hysteresis and a drift of the potential energy towards higher values. We find that the initial response to cyclic shear near the critical strain amplitude involves disconnected clusters of atoms with large nonaffine displacements. In contrast, the amplitude of shear stress oscillations decreases after a certain number of cycles, which is accompanied by the initiation and subsequent growth of a shear band.

cond-mat.soft↗

arXiv2016

Nonaffine rearrangements of atoms in deformed and quiescent binary glasses

The influence of periodic shear deformation on nonaffine atomic displacements in an amorphous solid is examined via molecular dynamics simulations. We study the three-dimensional Kob-Andersen binary mixture model at a finite temperature. It is found that when the material is periodically strained, most of the atoms undergo repetitive nonaffine displacements with amplitudes that are broadly distributed. We show that particles with large amplitudes of nonaffine displacements are organized into compact clusters. With increasing strain amplitude, spatial correlations of nonaffine displacements become increasingly long-ranged, although they remain present even in a quiescent system due to thermal fluctuations.

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