Plastic Events Research Articles

Molecular dynamics informed calibration of crystal plasticity critical shear stresses for the mesoscopic mechanical modeling of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) single crystal

An extension of a constitutive law for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is proposed with a focus on the calibration of a crystal plasticity law. TATB, a highly anisotropic energetic molecular crystal used in explosive formulations, can be subjected to high-pressure and high-temperature conditions, either under high strain-rate deformation or shock loading. The existing thermodynamically consistent model, fully informed by molecular dynamics (MD) simulations, includes nonlinear elasticity as well as a phase-field by reaction pathway formalism under large strain for the modeling of TATB behavior upon pressure as well as its well-known twinning–buckling deformation mechanism. However, it has been observed that TATB single crystal can accommodate large deformations through dislocation-mediated plasticity, a feature not included in the mesoscale model. In the present work, we take advantage of the microscopic flow surface, previously computed through MD calculations, to calibrate a crystal plasticity law, extending the capability of the continuum model currently limited to low velocity impacts and moderate strain rate. Indeed, the microscopic flow surface, defined as a 3D stress-at-first-defect-nucleation contains all information about TATB single crystal mechanical response under directional shear loading, including twinning, buckling, and plastic events. The calibration process uses differential evolution optimization to calibrate TATB basal and transverse slip systems critical stresses to reproduce the microscopic flow surface. Finally, the response of a TATB single crystal to directional loading is investigated in order to evaluate the new model.

Divergent Learning-Related Transcriptional States of Cortical Glutamatergic Neurons.

Experience-dependent gene expression reshapes neural circuits, permitting the learning of knowledge and skills. Most learning involves repetitive experiences during which neurons undergo multiple stages of functional and structural plasticity. Currently, the diversity of transcriptional responses underlying dynamic plasticity during repetition-based learning is poorly understood. To close this gap, we analyzed single-nucleus transcriptomes of L2/3 glutamatergic neurons of the primary motor cortex after 3 d motor skill training or home cage control in water-restricted male mice. "Train" and "control" neurons could be discriminated with high accuracy based on expression patterns of many genes, indicating that recent experience leaves a widespread transcriptional signature across L2/3 neurons. These discriminating genes exhibited divergent modes of coregulation, differentiating neurons into discrete clusters of transcriptional states. Several states showed gene expressions associated with activity-dependent plasticity. Some of these states were also prominent in the previously published reference, suggesting that they represent both spontaneous and task-related plasticity events. Markedly, however, two states were unique to our dataset. The first state, further enriched by motor training, showed gene expression suggestive of late-stage plasticity with repeated activation, which is suitable for expected emergent neuronal ensembles that stably retain motor learning. The second state, equally found in both train and control mice, showed elevated levels of metabolic pathways and norepinephrine sensitivity, suggesting a response to common experiences specific to our experimental conditions, such as water restriction or circadian rhythm. Together, we uncovered divergent transcriptional responses across L2/3 neurons, each potentially linked with distinct features of repetition-based motor learning such as plasticity, memory, and motivation.

Structural features of jammed-granulate metamaterials

Granular media near jamming exhibit fascinating properties, which can be harnessed to create jammed-granulate metamaterials: materials whose characteristics arise not only from the shape and material properties of the particles at the microscale but also from the geometric features of the packing. For the case of a bending beam made from jammed-granulate metamaterial, we study the impact of the particles' properties on the metamaterial's macroscopic mechanical characteristics. We find that the metamaterial's stiffness emerges from its volume fraction, in turn originating from its creation protocol; its ultimate strength corresponds to yielding of the force network. In contrast to many traditional materials, we find that macroscopic deformation occurs mostly through affine motion within the packing, aided by stress relief through local plastic events, surprisingly homogeneously spread and persistent throughout bending. Published by the American Physical Society 2024

Targeting metaplasticity mechanisms to promote sustained antidepressant actions.

The discovery that subanesthetic doses of (R, S)-ketamine (ketamine) and (S)-ketamine (esketamine) rapidly induce antidepressant effects and promote sustained actions following drug clearance in depressed patients who are treatment-resistant to other therapies has resulted in a paradigm shift in the conceptualization of how rapidly and effectively depression can be treated. Consequently, the mechanism(s) that next generation antidepressants may engage to improve pathophysiology and resultant symptomology are being reconceptualized. Impaired excitatory glutamatergic synapses in mood-regulating circuits are likely a substantial contributor to the pathophysiology of depression. Metaplasticity is the process of regulating future capacity for plasticity by priming neurons with a stimulation that alters later neuronal plasticity responses. Accordingly, the development of treatment modalities that specifically modulate the duration, direction, or magnitude of glutamatergic synaptic plasticity events such as long-term potentiation (LTP), defined here as metaplastogens, may be an effective approach to reverse the pathophysiology underlying depression and improve depression symptoms. We review evidence that the initiating mechanisms of pharmacologically diverse rapid-acting antidepressants (i.e., ketamine mimetics) converge on consistent downstream molecular mediators that facilitate the expression/maintenance of increased synaptic strength and resultant persisting antidepressant effects. Specifically, while the initiating mechanisms of these therapies may differ (e.g., cell type-specificity, N-methyl-D-aspartate receptor (NMDAR)subtype-selective inhibition vs activation, metabotropic glutamate receptor 2/3 antagonism, AMPA receptor potentiation, 5-HT receptor-activating psychedelics, etc.), the sustained therapeutic mechanisms of putative rapid-acting antidepressants will be mediated, in part, by metaplastic effects that converge on consistent molecular mediators to enhance excitatory neurotransmission and altered capacity for synaptic plasticity. We conclude that the convergence of these therapeutic mechanisms provides the opportunity for metaplasticity processes to be harnessed as a druggable plasticity mechanism by next-generation therapeutics. Further, targeting metaplastic mechanisms presents therapeutic advantages including decreased dosing frequency and associated diminished adverse responses by eliminating the requirement for the drug to be continuously present.

Elasticity, plasticity and screening in amorphous solids: A short review

The aim of this short review is to summarize the developing theory aimed at describing the effect of plastic events in amorphous solids on its emergent mechanics. Experiments and simulations present anomalous mechanical response of amorphous solids where quadrupolar plastic events collectively induce distributed dipoles that are analogous to dislocations in crystalline solids. The novel theory is described, and a number of pertinent examples are provided, including the comparison of theoretical prediction to simulations or experiments.

Phase field crystal models with applications to laser deposition: A review.

In this article, we address the application of phase field crystal (PFC) theory, a hybrid atomistic-continuum approach, for modeling nanostructure kinetics encountered in laser deposition. We first provide an overview of the PFC methodology, highlighting recent advances to incorporate phononic and heat transport mechanisms. To simulate laser heating, energy is deposited onto a number of polycrystalline, two-dimensional samples through the application of initial stochastic fluctuations. We first demonstrate the ability of the model to simulate plasticity and recrystallization events that follow laser heating in the isothermal limit. Importantly, we also show that sufficient kinetic energy can cause voiding, which serves to suppress shock propagation. We subsequently employ a newly developed thermo-density PFC theory, coined thermal field crystal (TFC), to investigate laser heating of polycrystalline samples under non-isothermal conditions. We observe that the latent heat of transition associated with ordering can lead to long lasting metastable structures and defects, with a healing rate linked to the thermal diffusion. Finally, we illustrate that the lattice temperature simulated by the TFC model is in qualitative agreement with predictions of conventional electron-phonon two-temperature models. We expect that our new TFC formalism can be useful for predicting transient structures that result from rapid laser heating and re-solidification processes.

CA3 hippocampal synaptic plasticity supports ripple physiology during memory consolidation

The consolidation of recent memories depends on memory replays, also called ripples, generated within the hippocampus during slow-wave sleep, and whose inactivation leads to memory impairment. For now, the mobilisation, localisation and importance of synaptic plasticity events associated to ripples are largely unknown. To tackle this question, we used cell surface AMPAR immobilisation to block post-synaptic LTP within the hippocampal region of male mice during a spatial memory task, and show that: 1- hippocampal synaptic plasticity is engaged during consolidation, but is dispensable during encoding or retrieval. 2- Plasticity blockade during sleep results in apparent forgetting of the encoded rule. 3- In vivo ripple recordings show a strong effect of AMPAR immobilisation when a rule has been recently encoded. 4- In situ investigation suggests that plasticity at CA3-CA3 recurrent synapses supports ripple generation. We thus propose that post-synaptic AMPAR mobility at CA3 recurrent synapses is necessary for ripple-dependent rule consolidation.

Oxidation-induced superelasticity in metallic glass nanotubes.

Although metallic nanostructures have been attracting tremendous research interest in nanoscience and nanotechnologies, it is known that environmental attacks, such as surface oxidation, can easily initiate cracking on the surface of metals, thus deteriorating their overall functional/structural properties1-3. In sharp contrast, here we report that severely oxidized metallic glass nanotubes can attain an ultrahigh recoverable elastic strain of up to ~14% at room temperature, which outperform bulk metallic glasses, metallic glass nanowires and many other superelastic metals hitherto reported. Through in situ experiments and atomistic simulations, we reveal that the physical mechanisms underpinning the observed superelasticity can be attributed to the formation of a percolating oxide network in metallic glass nanotubes, which not only restricts atomic-scale plastic events during loading but also leads to the recovery of elastic rigidity on unloading. Our discovery implies that oxidation in low-dimensional metallic glasses can result in unique properties for applications in nanodevices.

Anisotropic plasticity mechanisms in a newly synthesised high entropy alloy investigated using atomic simulations and nanoindentation experiments

This work used atomic simulations and nanoindentation experiments to investigate hardness, modulus alongside sub-surface crystal defects and dislocation mediated plasticity mechanisms leading to anisotropic pile up and local entropy variation in high entropy alloys. The experimental campaign began from Thermo-Calc phase prediction of Ni25Cu18.75Fe25Co25Al6.25 HEA which followed experimental synthesis of the material using arc melting method and experimental nanoindentation using a Berkovich indenter under load-controlled conditions. Through MD simulations, the value of hf/hmax in monocrystalline HEA was consistently found to be larger than 0.7 which suggested pile-up behaviour to dominate and sink-in behaviour to be unlikely. In the case of (110) and polycrystalline HEA substrates, the elastic work in the indentation hysteresis loop was seen to be larger than the (100) and the (111) orientations which explains that the (110) orientation substrate showed least elastic modulus and hardness while the (111) monocrystalline HEA showed the highest elastic modulus and hardness. From the simulations, a “lasso” type loop on the (110) orientation and cross-over of shear loops on the other orientations accompanied by dislocations of type 1/6 < 112 > (Shockley), 1/2 < 110 > (perfect), 1/3 < 001 > (Hirth), 1/6 < 110 > (Stair rod) and 1/3 < 111 > (Frank partials) were seen to manifest an early avalanche of competing plasticity events. The defects accompanying these dislocations in the sub-surface were identified to be FCC intrinsic stacking faults (ISF), adjacent intrinsic stacking faults (quad faults), coherent ∑3 twin boundary and a coherent twin boundary next to an intrinsic stacking fault (triple fault). The EBSD analysis applied to the MD data showed that the (210) orientation and the< 110 > family of directions were seemed to be preferable to plastically deform the FCC phased Ni25Cu18.75Fe25Co25Al6.25 HEA.

Quasistatic deformation of yield stress materials: Homogeneous or localized?

We analyze a mesoscopic model of a shear stress material with a three-dimensional slab geometry, under an external quasistatic deformation of a simple shear type. Relaxation is introduced in the model as a mechanism by which an unperturbed system achieves progressively mechanically more stable configurations. Although in all cases deformation occurs via localized plastic events (avalanches), we find qualitatively different behavior depending on the degree of relaxation in the model. For no or low relaxation, yielding is homogeneous in the sample, and even the largest avalanches become negligible in size compared with the system size (measured as the thickness of the slab L_{z}) when this is increased. On the contrary, for high relaxation, the deformation localizes in an almost two-dimensional region where all avalanches occur. Scaling analysis of the numerical results indicates that in this case, the linear size of the largest avalanches is comparable with L_{z}, even when this becomes very large. We correlate the two scenarios with a qualitative difference in the flow curve of the system in the two cases, which is monotonous in the first case and velocity weakening in the second case.

Direct observations of causal links in plastic events and relevance to earthquake seismology

Direct observations of causal links in plastic events and relevance to earthquake seismology

Anelasticity to plasticity transition in a model two-dimensional amorphous solid

Anelasticity, as an intrinsic property of amorphous solids, plays a significant role in understanding their relaxation and deformation mechanism. However, due to the lack of long-range order in amorphous solids, the structural origin of anelasticity and its distinction from plasticity remain elusive. In this work, using frozen matrix method, we study the transition from anelasticity to plasticity in a two-dimensional model glass. Three distinct mechanical behaviors, namely, elasticity, anelasticity, and plasticity, are identified with control parameters in the amorphous solid. Through the study of finite size effects on these mechanical behaviors, it is revealed that anelasticity can be distinguished from plasticity. Anelasticity serves as an intrinsic bridge connecting the elasticity and plasticity of amorphous solids. Additionally, it is observed that anelastic events are localized, while plastic events are subextensive. The transition from anelasticity to plasticity is found to resemble the entanglement of long-range interactions between element excitations. This study sheds light on the fundamental nature of anelasticity as a key property of element excitations in amorphous solids.

Neuronal TIMP2 regulates hippocampus-dependent plasticity and extracellular matrix complexity

Functional output of the hippocampus, a brain region subserving memory function, depends on highly orchestrated cellular and molecular processes that regulate synaptic plasticity throughout life. The structural requirements of such plasticity and molecular events involved in this regulation are poorly understood. Specific molecules, including tissue inhibitor of metalloproteinases-2 (TIMP2) have been implicated in plasticity processes in the hippocampus, a role that decreases with brain aging as expression is lost. Here, we report that TIMP2 is highly expressed by neurons within the hippocampus and its loss drives changes in cellular programs related to adult neurogenesis and dendritic spine turnover with corresponding impairments in hippocampus-dependent memory. Consistent with the accumulation of extracellular matrix (ECM) in the hippocampus we observe with aging, we find that TIMP2 acts to reduce accumulation of ECM around synapses in the hippocampus. Moreover, its deletion results in hindrance of newborn neuron migration through a denser ECM network. A novel conditional TIMP2 knockout (KO) model reveals that neuronal TIMP2 regulates adult neurogenesis, accumulation of ECM, and ultimately hippocampus-dependent memory. Our results define a mechanism whereby hippocampus-dependent function is regulated by TIMP2 and its interactions with the ECM to regulate diverse processes associated with synaptic plasticity.

Rheological properties of Mg2SiO4 glass: A molecular dynamics study

We report an initial investigation of the rheology of Mg2SiO4 glass through classical molecular dynamics simulations. We performed simple shear tests at different temperatures (1–300 K), shear rates (108–1010 s–1) and pressures (0–10 GPa), from which we investigate the atomic rearrangements induced by loading. At low strain, atomic rearrangements, as detected by a non-affine displacement criteria, nucleate randomly in the glass. They then give rise to the formation of shear bands once the steady state of plastic flow is reached. We show that the flow stress follows a Herschel-Buckley law modified to account for the thermal activation of plastic events.

Depicting Defects in Metallic Glasses by Atomic Vibrational Entropy.

Due to the chaotic structure of amorphous materials, it is challenging to identify defects in metallic glasses. Here we tackle this problem from a thermodynamic point of view using atomic vibrational entropy, which represents the inhomogeneity of atomic contributions to vibrational modes. We find that the atomic vibrational entropy is correlated to the vibrational mean-square displacement and polyhedral volume of atoms, revealing the critical role of vibrational entropy in bridging dynamics, thermodynamics, and structure. On this method, the local vibrational entropy obtained by coarse-graining the atomic vibrational entropy in space can distinguish more effectively between liquid-like and solid-like atoms in metallic glasses and establish the correlation between the local vibrational entropy and the structure of metallic glasses, offering a route to predict the plastic events from local vibrational entropy. The local vibration entropy is a good indicator of thermally activated and stress-driven plastic events, and its predictive ability is better than that of the structural indicators.

Structural and stress state dependence of small-scale deformation in bulk metallic glass

Bulk Metallic Glasses (BMGs) are attractive for myriad structural applications at multiple length scales (nano-micro-macro) but show limited bulk plasticity due to the tendency for shear localization. However, there is limited understanding of the effect of structural state and stress state on the small-scale deformation behavior of BMGs. Here, the micro-scale deformation behavior of a model Ni-based BMG was studied in as-cast and corresponding relaxed state under multiaxial nano-indentation, uniaxial micro-pillar compression, and micro-cantilever beam bending. The relaxed BMG showed 6 % higher hardness, 22 % higher yield strength, and 26 % higher bending strength compared to its as-cast counterpart. The increase in hardness, yield strength, and bending strength for the relaxed alloy compared to its as-cast counterpart demonstrates the relation of intrinsic free volume present in a BMG to its resistance for initiation of plastic events at this scale. Both the as-cast and corresponding relaxed samples showed stable notch opening and blunting during micro-cantilever bending tests rather than unstable crack propagation. However, pronounced notch weakening was observed for both the structural states, with the bending strength lower by ∼ 25 % for the notched samples compared to the un-notched samples. This work may stimulate further investigations into the deformation behavior of BMGs in response to complex stress states pertinent to real-world structural applications at small scale.

Yielding under compression and the polyamorphic transition in silicon

We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequilibrium transition from a low-density to a high-density structure at a pressure of around $13$-$16$~GPa. Ensemble-averaged density and elastic constants change discontinuously across the transition. Densification of individual glassy samples occurs through a series of discrete plastic events, each of which is accompanied by a vanishing shear modulus. This is the signature of a series of elastic instabilities, similar to shear transformation zones observed during shear yielding of glasses. We compare the structure obtained during compression with a near-equilibrium form of amorphous silicon obtained by quenching a melt at constant pressure. This gives structures identical to nonequilibrium compression at low and high pressure, but the transition between them occurs gradually rather than discontinuously. Our observations indicate that the polyamorphic transition is of a nonequilibrium nature, and it has the characteristics of a yield transition that occurs under compression instead of shear.

Effects of Tail Pinch on BDNF and trkB Expression in the Hippocampus of Roman Low- (RLA) and High-Avoidance (RHA) Rats.

In this article, we describe the effects of tail pinch (TP), a mild acute stressor, on the levels of brain-derived neurotrophic factor (BDNF) and its tyrosine kinase receptor B (trkB) proteins in the hippocampus (HC) of the outbred Roman High- (RHA) and Low-Avoidance (RLA) rats, one of the most validated genetic models for the study of fear/anxiety- and stress-related behaviors. Using Western blot (WB) and immunohistochemistry assays, we show for the first time that TP induces distinct changes in the levels of BDNF and trkB proteins in the dorsal (dHC) and ventral (vHC) HC of RHA and RLA rats. The WB assays showed that TP increases BDNF and trkB levels in the dHC of both lines but induces opposite changes in the vHC, decreasing BDNF levels in RHA rats and trkB levels in RLA rats. These results suggest that TP may enhance plastic events in the dHC and hinder them in the vHC. Immunohistochemical assays, carried out in parallel to assess the location of changes revealed by the WB, showed that, in the dHC, TP increases BDNF-like immunoreactivity (LI) in the CA2 sector of the Ammon's horn of both Roman lines and in the CA3 sector of the Ammon's horn of RLA rats while, in the dentate gyrus (DG), TP increases trkB-LI in RHA rats. In contrast, in the vHC, TP elicits only a few changes, represented by decreases of BDNF- and trkB-LI in the CA1 sector of the Ammon's horn of RHA rats. These results support the view that the genotypic/phenotypic features of the experimental subjects influence the effects of an acute stressor, even as mild as TP, on the basal BDNF/trkB signaling, leading to different changes in the dorsal and ventral subdivisions of the HC.

Topology of vibrational modes predicts plastic events in glasses

The plastic deformation of crystalline materials can be understood by considering their structural defects such as disclinations and dislocations. Although also glasses are solids, their structure resembles closely the one of a liquid and hence the concept of structural defects becomes ill-defined. As a consequence it is very challenging to rationalize on a microscopic level the mechanical properties of glasses close to the yielding point and to relate plastic events to structural properties. Here we investigate the topological characteristics of the eigenvector field of the vibrational excitations of a two-dimensional glass model, notably the geometric arrangement of the topological defects as a function of vibrational frequency. We find that if the system is subjected to a quasistatic shear, the location of the resulting plastic events correlate strongly with the topological defects that have a negative charge. Our results provide thus a direct link between the structure of glasses prior their deformation and the plastic events during deformation.

Anomalous elasticity and emergent dipole screening in three-dimensional amorphous solids.

In recent work, we developed a screening theory for describing the effect of plastic events in amorphous solids on its emergent mechanics. The suggested theory uncovered an anomalous mechanical response of amorphous solids where plastic events collectively induce distributed dipoles that are analogous to dislocations in crystalline solids. The theory was tested against various models of amorphous solids in two dimensions, including frictional and frictionless granular media and numerical models of amorphous glass. Here we extend our theory to screening in three-dimensional amorphous solids and predict the existence of anomalous mechanics similar to the one observed in two-dimensional systems. We conclude by interpreting the mechanical response as the formation of nontopological distributed dipoles that have no analog in the crystalline defects literature. Having in mind that the onset of dipole screening is reminiscent of Kosterlitz-Thouless and hexatic transitions, the finding of dipole screening in three dimensions is surprising.