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.
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…
It is well known experimentally that well-quenched amorphous solids exhibit a plastic instability in the form of a catastrophic shear localization at a well defined value of the external strain. The instability may develop to a shear-band that in some cases is followed by a fracture. It is also known that the values of the yield-strain (and yield-stress), as well as the direction of the shear band with respect to the principal stress axis, vary considerably with variations in the external loading conditions. In this paper we present a microscopic theory of these phenomena for 2-dimensional ath…
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 …
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 in…
Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition temperature. The structural relaxation and dynamical heterogeneity are quantified by means of the self-overlap order parameter and the dynamic susceptibility. We found that at sufficiently small strain amplitudes, the mean square displacement exhibits a broad sub-diffusive plateau and the system undergoes nearly reversible deformation over about $10^4$ cycles. U…
Crystalline plasticity is strongly interlinked with dislocation mechanics and nowadays is relatively well understood. Concepts and physical models of plastic deformation in amorphous materials on the other hand - where the concept of linear lattice defects is not applicable - still are lagging behind. We introduce an eigenstrain-based finite element lattice model for simulations of shear band formation and strain avalanches. Our model allows us to study the influence of surfaces and finite size effects on the statistics of avalanches. We find that even with relatively complex loading condition…
Shear yielding of glassy polymers is usually described in terms of the pressure-dependent Tresca or von Mises yield criteria. We test these criteria against molecular dynamics simulations of deformation in amorphous polymer glasses under triaxial loading conditions that are difficult to realize in experiments. Difficulties and ambiguities in extending several standard definitions of the yield point to triaxial loads are described. Two definitions, the maximum and offset octahedral stresses, are then used to evaluate the yield stress for a wide range of model parameters. In all cases, the onset…
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 whe…
Molecular dynamics simulations are increasingly being used to investigate the structural evolution of polymers during mechanical deformation, but relatively few studies focus on the influence of boundary conditions on this evolution, in particular the dissipation of both heat and pressure through the periodic boundaries during deformation. The research herein explores how the tensile deformation of amorphous polyethylene, modelled with a united atom method potential, is influenced by heat and pressure dissipation. The stress-strain curves for the pressure dissipation cases (uniaxial tension) a…
Fatigue caused by cyclic bending of a piece of material, resulting in its mechanical failure, is a phenomenon that had been studied for ages by engineers and physicists alike. In this Letter we study such fatigue in a strip of athermal amorphous solid. On the basis of atomistic simulations we conclude that the crucial quantity to focus on is the {\em accumulated damage}. Although this quantity exhibits large sample-to-sample fluctuations, its dependence on the loading determines the statistics of the number of cycles to failure. Thus we can provide a scaling theory for the Wöhler plots of mean…
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 …
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 displacem…
Structural heterogeneity of amorphous solids present difficult challenges that stymie the prediction of plastic events, which are intimately connected to their mechanical behavior. Based on a perturbation analysis of the potential energy landscape, we derive the atomic nonaffinity as an indicator with intrinsic orientation, which quantifies the contribution of an individual atom to the total nonaffine modulus of the system. We find that the atomic nonaffinity can efficiently characterize the locations of the shear transformation zones, with a predicative capacity comparable to the best indicat…
In mechanical engineering Wöhler plots serve to measure the average number of load cycles before materials break, as a function of the maximal stress in each cycle. Although such plots are prevalent in engineering for more than 150 years, their theoretical understanding is lacking. Recently a scaling theory of Wöhler plots in the context of cyclic bending was offered [1]. Here we elaborate further on cyclic bending and extend the considerations to cyclic tensile loads on an amorphous strip of material; the scaling theory applies to both types of cyclic loading equally well. On the basis of ato…
Numerous models have been developed in the literature to simulate the thermomechanical behavior of amorphous polymer at large strain. These models generally show a good agreement with experimental results when the material is submitted to uniaxial loadings (tension or compression) or in case of shear loadings. However, this agreement is highly degraded when they are used in the case of combined load cases. A generalization of these models to more complex loads is scarce. In particular, models that are identified in tension or compression often overestimate the response in shear. One difficulty…
We study the statistical properties of the yielding transition in model amorphous solids in the limit of slow, athermal deformation. Plastic flow occurs via alternating phases of elastic loading punctuated by rapid dissipative events in the form of collective avalanches. We investigate their characterization through energy vs. stress drops and at multiple stages of deformation, thus revealing a change of spatial extent of the avalanches and degree of stress correlations as deformation progresses. We show that the statistics of stress and energy drops only become comparable for large events in …
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 …
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 t…
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 …
The conditions which determine whether a material behaves in a brittle or ductile fashion on mechanical loading are still elusive and comprise a topic of active research among materials physicists and engineers. In this study, we present results of {\em in silico} mechanical deformation experiments from two very different model solids in two and three dimensions. The first consists of particles interacting with isotropic potentials and the other has strongly direction dependent interactions. We show that in both cases, the excess vibrational density of states is the fundamental quantity which …
We study the shear induced fluidization of amorphous solids subjected to external loading by investigating the relaxation dynamics of the deformed states using computer simulation. A simple shear deformation is employed at constant rate to the thermal glassy materials. The shear localization and the plastic deformation heterogeneity with strain is investigated in terms of the non-affine displacement field. The mean square displacement shows an enhanced mobility of the particles with strain, indicating the fluidization of the material. Using the time correlation function we estimate the relaxat…
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 fu…
Quasi-localised modes appear in the vibrational spectrum of amorphous solids at low-frequency. Though never formalised, these modes are believed to have a close relationship with other important local excitations, including shear transformations and two-level systems. We provide a theory for their frequency density, $D_{L}(ω)\simω^α$, that establishes this link for systems at zero temperature under quasi-static loading. It predicts two regimes depending on the density of shear transformations $P(x)\sim x^θ$ (with $x$ the additional stress needed to trigger a shear transformation). If $θ>1/4$, …
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 sy…
Plastic yield of amorphous solids occurs by power law distributed slip avalanches whose universality is still debated. Determination of the power law exponents from experiments and molecular dynamics simulations is hampered by limited statistical sampling. On the other hand, while existing elasto-plastic depinning models give precise exponent values, these models to date have been limited to a scalar approximation of plasticity which is difficult to reconcile with the statistical isotropy of amorphous materials. Here we introduce for the first time a fully tensorial mesoscale model for the ela…
The concept of a Shear Transformation Zone (STZ) refers to a region in an amorphous solid that undergoes a plastic event when the material is put under an external mechanical load. An important question that had accompanied the development of the theory of plasticity in amorphous solids for many years now is whether an STZ is a {\em region} existing in the material (which can be predicted by analyzing the unloaded material), or is it an {\em event} that depends on the loading protocol (i.e., the event cannot be predicted without following the protocol itself). In this Letter we present strong …
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 anneale…
We develop and extend a method presented in [S. Patinet, D. Vandembroucq, and M. L. Falk, Phys. Rev. Lett., 117, 045501 (2016)] to compute the local yield stresses at the atomic scale in model two-dimensional Lennard-Jones glasses produced via differing quench protocols. This technique allows us to sample the plastic rearrangements in a non-perturbative manner for different loading directions on a well-controlled length scale. Plastic activity upon shearing correlates strongly with the locations of low yield stresses in the quenched states. This correlation is higher in more structurally relax…
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 potentia…
Upon loading, amorphous solids can exhibit brittle yielding, with the abrupt formation of macroscopic shear bands leading to fracture, or ductile yielding, with a multitude of plastic events leading to homogeneous flow. It has been recently proposed, and subsequently questioned, that the two regimes are separated by a sharp critical point, as a function of some control parameter characterizing the intrinsic disorder strength and the degree of stability of the solid. In order to resolve this issue, we have performed extensive numerical simulations of athermally driven elasto-plastic models with…
Much of the progress achieved in understanding plasticity and failure in amorphous solids had been achieved using experiments and simulations in which the materials were loaded using strain control. There is paucity of results under stress control. Here we present a new method that was carefully geared to allow loading under stress control either at $T=0$ or at any other temperature, using Monte-Carlo techniques. The method is applied to a model perfect crystalline solid, to a crystalline solid contaminated with topological defects, and to a generic glass. The highest yield stress belongs to t…
