arXiv subjects

Nikolai V. Priezjev

Publications and source records attributed to Nikolai V. Priezjev.

At least 19 recordsLinked to original sources

arXiv2024

Structural relaxation and delayed yielding in cyclically sheared Cu-Zr metallic glasses

The yielding transition, structural relaxation, and mechanical properties of metallic glasses subjected to repeated loading are examined using molecular dynamics simulations. We consider a poorly-annealed Cu-Zr amorphous alloy periodically deformed in a wide range of strain amplitudes at room temperature. It is found that low-amplitude cyclic loading leads to a logarithmic decay of the potential energy, and lower energy states are attained when the strain amplitude approaches a critical point from below. Moreover, the potential energy after several thousand loading cycles is a linear function of the peak value of the stress overshoot during startup continuous shear deformation of the annealed sample. We show that the process of structural relaxation involves collective, irreversible rearrangements of groups of atoms whose spatial extent is most pronounced at the initial stage of loading and higher strain amplitudes. At the critical amplitude, the glass becomes mechanically annealed for a number of transient cycles and then yields via formation of a shear band. The yielding transition is clearly marked by abrupt changes in the potential energy, storage modulus, and fraction of atoms with large nonaffine displacements.

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arXiv2023

Fatigue behavior of Cu-Zr metallic glasses under cyclic loading

The effect of oscillatory shear deformation on the fatigue life, yielding transition, and flow localization in metallic glasses is investigated using molecular dynamics simulations. We study a well-annealed Cu-Zr amorphous alloy subjected to periodic shear at room temperature. We find that upon loading for hundreds of cycles at strain amplitudes just below a critical value, the potential energy at zero strain remains nearly constant and plastic events are highly localized. By contrast, at strain amplitudes above the critical point, the plastic deformation is gradually accumulated upon continued loading until the yielding transition and the formation of a shear band across the entire system. Interestingly, when the strain amplitude approaches the critical value from above, the number of cycles to failure increases as a power-law function, which is consistent with the previous results on binary Lennard-Jones glasses.

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arXiv2023

Fatigue failure of amorphous alloys under cyclic shear deformation

The accumulation of plastic deformation and flow localization in amorphous alloys under periodic shear are investigated using molecular dynamics simulations. We study a well-annealed binary mixture of one million atoms subjected to oscillatory shear deformation with strain amplitudes slightly above a critical value. We find that upon approaching a critical strain amplitude from above, the number of shear cycles until the yielding transition is well described by a power-law function. Remarkably, the potential energy at the end of each cycle as a function of the normalized number of cycles is nearly independent of the strain amplitude, which allows for estimation of the fatigue lifetime at a given strain amplitude. The analysis on nonaffine displacements of atoms elucidates the process of strain localization, including irreversible rearrangements of small clusters until the formation of a system-spanning shear band.

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arXiv2022

Relaxation dynamics in amorphous alloys under asymmetric cyclic shear deformation

The influence of cyclic loading and glass stability on structural relaxation and yielding transition in amorphous alloys was investigated using molecular dynamics simulations. We considered a binary mixture cooled deep into the glass phase and subjected to cyclic shear deformation where strain varies periodically but remains positive. We found that rapidly cooled glasses under asymmetric cyclic shear gradually evolve towards states with lower potential energy and finite stress at zero strain. At the strain amplitude just below a critical value, the rescaled distributions of nonaffine displacements converge to a power-law decay with an exponent of about -2 upon increasing number of cycles. By contrast, more stable glasses yield at lower strain amplitudes, and the yielding transition can be delayed for hundreds of cycles when the strain amplitude is near a critical value. These results can be useful for the design of novel thermo-mechanical processing methods to improve mechanical and physical properties of metallic glasses.

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arXiv2021

Shear band healing in amorphous materials by small-amplitude oscillatory shear deformation

The effect of small-amplitude periodic shear on annealing of a shear band in binary glasses is investigated using molecular dynamics simulations. The shear band is first introduced in stable glasses via large-amplitude periodic shear, and then amorphous samples are subjected to repeated loading during thousands of cycles at strain amplitudes below the yield strain. It was found that with increasing strain amplitude, the glasses are relocated to deeper potential energy levels, while the energy change upon annealing is not affected by the glass initial stability. The results of mechanical tests indicate that the shear modulus and yield stress both increase towards plateau levels during the first few hundred cycles, and their magnitudes are largest when samples are loaded at strain amplitudes close to the yield strain. The analysis of nonaffine displacements reveals that the shear band breaks up into isolated clusters that gradually decay over time, leading to nearly reversible deformation within the elastic range. These results might be useful for mechanical processing of metallic glasses and additive manufacturing.

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arXiv2021

Accessing a broader range of energy states in metallic glasses by variable-amplitude oscillatory shear

The influence of variable-amplitude loading on the potential energy and mechanical properties of amorphous materials is investigated using molecular dynamics simulations. We study a binary mixture that is either rapidly or slowly cooled across the glass transition temperature and then subjected to a sequence of shear cycles with strain amplitudes above and below the yielding strain. It was found that well annealed glasses can be rejuvenated by small-amplitude loading if the strain amplitude is occasionally increased above the critical value. By contrast, poorly annealed glasses are relocated to progressively lower energy states when subyield cycles are alternated with large-amplitude cycles that facilitate exploration of the potential energy landscape. The analysis of nonaffine displacements revealed that in both cases, the typical size of plastic rearrangements varies depending on the strain amplitude and number of cycles, but remains smaller than the system size, thus preserving structural integrity of amorphous samples.

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arXiv2020

Cooling under applied stress rejuvenates amorphous alloys and enhances their ductility

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 larger values of the applied stress, the liquid glass former freezes under higher strain and its potential energy is enhanced. For a fixed cooling rate, the maximum tensile stress that can be applied during cooling is reduced upon increasing initial temperature above the glass transition point. We also show that the amorphous structure of rejuvenated glasses is characterized by an increase in the number of contacts between smaller type atoms. Furthermore, the results of tensile tests demonstrate that the elastic modulus and the peak value of the stress overshoot are reduced in glasses prepared at larger applied stresses and higher initial temperatures, thus indicating enhanced ductility. These findings might be useful for the development of processing and fabrication methods to improve plasticity of bulk metallic glasses.

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arXiv2020

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

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 alternating directions. We find that at sufficiently large values of the static stress, the binary glass becomes rejuvenated via collective, irreversible rearrangements of atoms. Upon including additional orientation of the static stress in the loading protocol, the rejuvenation effect is amplified and the typical size of clusters of atoms with large nonaffine displacements increases. As a result of prolonged mechanical loading, the elastic modulus and the peak value of the stress overshoot during startup continuous compression become significantly reduced, especially for loading protocols with alternating stress orientation. These findings are important for the design of novel processing methods to improve mechanical properties of metallic glasses.

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arXiv2020

Molecular dynamics simulation study of a polymer droplet transport over an array of spherical nanoparticles

The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a rough surface composed of a periodic array of spherical particles. It is shown that at sufficiently small values of the external force, the droplet remains pinned at the particles' surface, while above the threshold, its motion consists of alternating periods of pinning and rapid displacements between neighboring particles. The latter process involves large periodic variation of the advancing and receding contact angles due to attachment and detachment of the contact line. Finally, upon increasing external force, the droplet center of mass is displaced steadily but the oscillation amplitude of the receding contact angle as well as the maximum contact angle hysteresis remain relatively unaffected.

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arXiv2020

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

The influence of strain amplitude, glass stability and thermal fluctuations on shear band formation and yielding transition is studied using molecular dynamics simulations. The model binary mixture is first gradually cooled below the glass transition temperature and then periodically deformed to access a broad range of potential energy states. We find that the critical strain amplitude becomes larger for highly annealed glasses within about one thousand shear cycles. Moreover, upon continued loading at a fixed strain amplitude, the yielding transition is delayed in glasses mechanically annealed to lower energy states. It is also demonstrated that nucleation of a small cluster of atoms with large nonaffine displacements precedes a sharp energy change associated with the yielding transition. These results are important for thermal and mechanical processing of amorphous alloys with tunable mechanical and physical properties.

cond-mat.soft↗

arXiv2020

Alternating shear orientation during cyclic loading facilitates yielding in amorphous materials

The influence of alternating shear orientation and strain amplitude of cyclic loading on yielding in amorphous solids is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture that was rapidly cooled well below the glass transition temperature and then subjected to oscillatory shear deformation. It was shown that periodic loading at strain amplitudes above the critical value first induces structural relaxation via irreversible displacements of clusters of atoms during a number of transient cycles, followed by an increase in potential energy due to the formation of a system-spanning shear band. Upon approaching the critical strain amplitude from above, the number of transient cycles required to reach the yielding transition increases. Interestingly, it was found that when the shear orientation is periodically alternated in two or three dimensions, the number of transient cycles is reduced but the critical strain amplitude remains the same as in the case of periodic shear along a single plane. After the yielding transition, the material outside the shear band continues strain-induced relaxation, except when the shear orientation is alternated in three dimensions and the glass is deformed along the shear band with the imposed strain amplitude every third cycle.

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arXiv2019

Structural relaxation in amorphous materials under cyclic tension-compression loading

The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition temperature and then periodically strained at constant volume. We find that the amorphous system is relocated to progressively lower potential energy states during hundreds of cycles, and the energy levels become deeper upon approaching critical strain amplitude from below. The decrease in potential energy is associated with collective nonaffine rearrangements of atoms, and their rescaled probability distribution becomes independent of the cycle number at sufficiently large time intervals. It is also shown that yielding during startup shear deformation occurs at larger values of the stress overshoot in samples that were cyclically loaded at higher strain amplitudes. These results might be useful for mechanical processing of amorphous alloys in order to reduce their energy and increase chemical resistivity and resistance to crystallization.

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arXiv2019

Shear band formation in amorphous materials under oscillatory shear deformation

The effect of periodic shear on strain localization in disordered solids is investigated using molecular dynamics simulations. We consider a binary mixture of one million atoms annealed to a low temperature with different cooling rates and then subjected to oscillatory shear deformation with a strain amplitude slightly above the critical value. It is found that the yielding transition occurs during one cycle but the accumulation of irreversible displacements and initiation of the shear band proceed over larger number of cycles for more slowly annealed glasses. The spatial distribution and correlation function of nonaffine displacements reveal that their collective dynamics changes from homogeneously distributed small clusters to a system-spanning shear band. The analysis of spatially averaged profiles of nonaffine displacements indicates that the location of a shear band in periodically loaded glasses can be identified at least several cycles before yielding. These insights are important for development of novel processing methods and prediction of the fatigue lifetime of metallic glasses.

cond-mat.soft↗

arXiv2019

Spatiotemporal analysis of nonaffine displacements in disordered solids sheared across the yielding point

The time evolution and spatial correlations of nonaffine displacements in deformed amorphous solids are investigated using molecular dynamics simulations. The three-dimensional model glass is represented via the binary mixture, which is slowly annealed well below the glass transition temperature and then sheared at a constant strain rate. It is shown that with increasing strain, the typical size of clusters of atoms with large nonaffine displacements increases, and these clusters remain spatially homogeneously distributed, until the yielding point when mobile atoms become localized within a system-spanning shear band. Furthermore, the yielding transition is associated with an abrupt change in the spatial correlation of nonaffine displacements, which varies from exponential to power-law decay. We also find that the height of the first peak in the pair correlation function of small atoms exhibits a distinct increase at the yielding strain. These results are discussed in relation to the yielding transition in amorphous materials under cyclic loading.

cond-mat.soft↗

arXiv2019

Accelerated relaxation in disordered solids under cyclic loading with alternating shear orientation

The effect of alternating shear orientation during cyclic loading on the relaxation dynamics in disordered solids is examined using molecular dynamics simulations. The model glass was initially prepared by rapid cooling from the liquid state and then subjected to cyclic shear along a single plane or periodically alternated in two or three dimensions. We showed that with increasing strain amplitude in the elastic range, the system is relocated to deeper energy minima. Remarkably, it was found that each additional alternation of the shear orientation in the deformation protocol brings the glass to lower energy states. The results of mechanical tests after more than a thousand shear cycles indicate that cyclic loading leads to the increase in strength and shear-modulus anisotropy.

cond-mat.soft↗

arXiv2019

The effect of thermal history on the atomic structure and mechanical properties of amorphous alloys

The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first relaxed near the glass transition temperature, and then rapidly cooled deep into the glass phase. It was found that glasses prepared at higher annealing temperatures are relocated to higher energy states and their average glass structure remains more disordered, as reflected in the shape of the pair correlation function. The results of mechanical testing demonstrate that both the shear modulus and yielding peak increase significantly when the annealing temperature approaches $T_g$ from above. Moreover, the shear modulus becomes a strong function of strain rate only for samples equilibrated at sufficiently high temperatures. Based on the spatial distribution of nonaffine displacements, we show that the deformation mode changes from brittle to ductile upon increasing annealing temperature. These results can be useful for the design and optimization of the fabrication processes of bulk glassy alloys with improved plasticity.

cond-mat.soft↗

arXiv2019

Aging and rejuvenation during elastostatic loading of amorphous alloys

Using molecular dynamics simulations, we investigate the effect of uniaxial elastostatic compression on the potential energy, structural relaxation, and mechanical properties of binary glasses. We consider the three-dimensional Kob-Andersen binary mixture, which was initially cooled from the liquid state to the glass phase with a slow rate at zero pressure. The glass was then loaded with a static stress at the annealing temperature during extended time intervals. It is found that the static stress below the yielding point induces large-scale plastic deformation and significant rejuvenation when the annealing temperature is smaller than a fraction of the glass transition temperature. By contrast, aging effects become dominant at sufficiently small values of the static stress and higher annealing temperatures. The mechanical tests after the elastostatic compression have shown that both the elastic modulus and the yield stress decrease in rejuvenated samples, while the opposite trend was observed for relaxed glasses. These results might be useful for the thermomechanical processing of metallic glasses with optimized mechanical properties.

cond-mat.soft↗

arXiv2019

Atomistic modeling of heat treatment processes for tuning the mechanical properties of disordered solids

We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was initially cooled with a computationally slow rate from the liquid state to the solid phase at a temperature well below the glass transition. It was found that a cycle of heating and cooling can relocate the glass to either rejuvenated or relaxed states, depending on the maximum temperature and the loading period. Thus, the lowest potential energy is attained after a cycle with the maximum temperature slightly below the glass transition temperature and the effective cooling rate slower than the initial annealing rate. In contrast, the degree of rejuvenation increases when the maximum temperature becomes greater than the glass transition temperature and the loading period is sufficiently small. It was further shown that the variation of the potential energy is inversely related to the dependence of the elastic modulus and the yield stress as functions of the maximum loading temperature. In addition, the heat treatment process causes subtle changes in the shape of the radial distribution function of small atoms. These results are important for optimization of thermal and mechanical processing of metallic glasses with predetermined properties.

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