arXiv subjects

J. -L. Barrat

Publications and source records attributed to J. -L. Barrat.

At least 19 recordsLinked to original sources

arXiv2020

Predicting plasticity in disordered solids from structural indicators

Amorphous solids lack long-range order. Therefore identifying structural defects -- akin to dislocations in crystalline solids -- that carry plastic flow in these systems remains a daunting challenge. By comparing many different structural indicators in computational models of glasses, under a variety of conditions we carefully assess which of these indicators are able to robustly identify the structural defects responsible for plastic flow in amorphous solids. We further demonstrate that the density of defects changes as a function of material preparation and strain in a manner that is highly correlated with the macroscopic material response. Our work represents an important step towards predicting how and when an amorphous solid will fail from its microscopic structure.

cond-mat.soft↗

arXiv2011

Heterogeneities in amorphous systems under shear

The last decade has seen major progresses in studies of elementary mechanisms of deformation in amorphous materials. Here, we start with a review of physically-based theories of plasticity, going back to the identification of "shear-transformations" as early as the 70's. We show how constructive criticism of the theoretical models permits to formulate questions concerning the role of structural disorder, mechanical noise, and long-ranged elastic interactions. These questions provide the necessary context to understand what has motivated recent numerical studies. We then summarize their results, show why they had to focus on athermal systems, and point out the outstanding questions.

cond-mat.mtrl-sci↗

arXiv2010

Crystal nucleation and cluster-growth kinetics in a model glass under shear

Crystal nucleation and growth processes induced by an externally applied shear strain in a model metallic glass are studied by means of nonequilibrium molecular dynamics simulations, in a range of temperatures. We observe that the nucleation-growth process takes place after a transient, induction regime. The critical cluster size and the lag-time associated with this induction period are determined from a mean first-passage time analysis. The laws that describe the cluster growth process are studied as a function of temperature and strain rate. A theoretical model for crystallization kinetics that includes the time dependence for nucleation and cluster growth is developed within the framework of the Kolmogorov-Johnson-Mehl-Avrami scenario and is compared with the molecular dynamics data. Scalings for the cluster growth laws and for the crystallization kinetics are also proposed and tested. The observed nucleation rates are found to display a nonmonotonic strain rate dependency.

cond-mat.mtrl-sci↗

arXiv2009

Heat transfer from nanoparticles: a corresponding state analysis

In this contribution, we study situations in which nanoparticles in a fluid are strongly heated, generating high heat fluxes. This situation is relevant to experiments in which a fluid is locally heated using selective absorption of radiation by solid particles. We first study this situation for different types of molecular interactions, using models for gold particles suspended in octane and in water. As already reported in experiments, very high heat fluxes and temperature elevations (leading eventually to particle destruction) can be observed in such situations. We show that a very simple modeling based on Lennard-Jones interactions captures the essential features of such experiments, and that the results for various liquids can be mapped onto the Lennard-Jones case, provided a physically justified (corresponding state) choice of parameters is made. Physically, the possibility of sustaining very high heat fluxes is related to the strong curvature of the interface that inhibits the formation of an insulating vapor film.

cond-mat.mtrl-sci↗

arXiv2008

Shear induced crystallization of an amorphous system

The influence of a stationary shear flow on the crystallization in a glassy system is studied by means of molecular dynamics simulations and subsequent cluster analysis. The results reveal two opposite effects of the shear flow on the processes of topological ordering in the system. Shear promotes the formation of separated crystallites and suppresses the appearance of the large clusters. The shear-induced ordering proceeds in two stages, where the first stage is related mainly with the growth of crystallites, whereas the second stage is due to an adjustment of the created clusters and a progressive alignment of their lattice directions. The influence of strain and shear rate on the crystallization is also investigated. In particular, we find two plausible phenomenological relations between the shear rate and the characteristic time scale needed for ordering of the amorphous system under shear.

cond-mat.mtrl-sci↗

arXiv2007

On the study of local stress rearrangements during quasistatic plastic shear of a model glass: do local stress components contain enough information?

We present a numerical study of the mechanical response of a 2D Lennard-Jones amorphous solid under steady quasistatic and athermal shear. We focus here on the evolution of local stress components. While the local stress is usually taken as an order parameter in the description of the rheological behaviour of complex fluids, and for plasticity in glasses, we show here that the knowledge of local stresses is not sufficient for a complete description of the plastic behaviour of our system. The distribution of local stresses can be approximately described as resulting from the sum of localized quadrupolar events with an exponential distribution of amplitudes. However, we show that the position of the center of the quadrupoles is not related to any special evolution of the local stress, but must be described by another variable.

cond-mat.mtrl-sci↗

arXiv2007

Particle displacements in the elastic deformation of amorphous materials: local fluctuations vs. non-affine field

We study the local disorder in the deformation of amorphous materials by decomposing the particle displacements into a continuous, inhomogeneous field and the corresponding fluctuations. We compare these fields to the commonly used non-affine displacements in an elastically deformed 2D Lennard-Jones glass. Unlike the non-affine field, the fluctuations are very localized, and exhibit a much smaller (and system size independent) correlation length, on the order of a particle diameter, supporting the applicability of the notion of local "defects" to such materials. We propose a scalar "noise" field to characterize the fluctuations, as an additional field for extended continuum models, e.g., to describe the localized irreversible events observed during plastic deformation.

cond-mat.stat-mech↗

arXiv2006

Flow boundary conditions from nano- to micro-scales

The development of microfluidic devices has recently revived the interest in "old" problems associated with transport at, or across, interfaces. As the characteristic sizes are decreased, the use of pressure gradients to transport fluids becomes problematic, and new, interface driven, methods must be considered. This has lead to new investigations of flow near interfaces, and to the conception of interfaces engineered at various scales to reduce flow friction. In this review, we discuss the present theoretical understanding of flow past solid interfaces at different length scales. We also briefly discuss the corresponding phenomenon of heat transport, and the influence of surface slip on interface driven (e.g. electro-osmotic) flows.

cond-mat.mtrl-sci↗

arXiv2006

Modeling thermal conductivity and collective effects in a simple nanofluid

Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and particle-fluid interaction and that of the spatial distribution of the particles on the thermal conductivity. We show that the heat conductivity of a well dispersed nanofluid is well described by the classical Maxwell Garnett equation model. In the case of particle clustering and strong inter particle interactions the conductivity can be again described by effective medium calculation taking into account the aspect ratio of the cluster. Heat transfer is increased when particles are aligned in the direction of the temperature gradient. This kind of collective effects could be a first step to understand the substantial increase in the conductivity observed in some experiments.

cond-mat.mtrl-sci↗

arXiv2006

Local dynamics and primitive path analysis for a model polymer melt near a surface

By applying local primitive path and Rouse modes analysis we study the chains conformations, local dynamics and viscosity of a model polymer melt in a polymer-wall interface. We establish that the presence of a repulsive wall leads to acceleration of the dynamics both for unentangled and weakly entangled melts and to a depletion in the entanglement density in the wall vicinity. When the surface bears some grafted chains, we show that the melt chains are accelerated in the unentangled regime and slowed down in the entangled regime. By analyzing the primitive paths we attribute the observed slowdown to an increase in the entanglement density in the interfacial layer. The presence of a relatively small density of grafting sites thus leads to improved mechanical properties (reinforcement) and decreases locally the entanglement length even if the surface is repulsive.

cond-mat.mtrl-sci↗

arXiv2006

Plastic Response of a 2D Lennard-Jones amorphous solid: Detailed analysis of the local rearrangements at very slow strain-rate

We analyze in details the atomistic response of a model amorphous material submitted to plastic shear in the athermal, quasistatic limit. After a linear stress-strain behavior, the system undergoes a noisy plastic flow. We show that the plastic flow is spatially heterogeneous. Two kinds of plastic events occur in the system: quadrupolar localized rearrangements, and shear bands. The analysis of the individual motion of a particle shows also two regimes: a hyper-diffusive regime followed by a diffusive regime, even at zero temperature.

cond-mat.mtrl-sci↗

arXiv2006

Modeling transient absorption and thermal conductivity in a simple nanofluid

Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of interfacial resistance between the particle and the fluid. The flexibility of molecular simulation allows us to consider separately the effect of confinement, particle mass and Brownian motion on the thermal transfer between fluid and particle. Finally, we show that in the absence of collective effects, the heat conductivity of the nanofluid is well described by the classical Maxwell Garnet equation model.

cond-mat.mtrl-sci↗

arXiv2006

Microscopic elasticity of complex systems

Lecture Notes for the Erice Summer School 2005 Computer Simulations in Condensed Matter: from Materials to Chemical Biology. Perspectives in celebration of the 65th Birthday of Mike Klein organized by Kurt Binder, Giovanni Ciccotti and Mauro Ferrario

cond-mat.mtrl-sci↗

arXiv2006

Effective temperatures in a simple model of non-equilibrium, non-Markovian dynamics

The concept of effective temperatures in nonequilibrium systems is studied within an exactly solvable model of non-Markovian diffusion. The system is coupled to two heat baths which are kept at different temperatures: one ('fast') bath associated with an uncorrelated Gaussian noise and a second ('slow') bath with an exponential memory kernel. Various definitions of effective temperatures proposed in the literature are evaluated and compared. The range of validity of these definitions is discussed. It is shown in particular, that the effective temperature defined from the fluctuation-dissipation relation mirrors the temperature of the slow bath in parameter regions corresponding to a separation of time scales. On the contrary, quasi-static and thermodynamic definitions of an effective temperature are found to display the temperature of the fast bath in most parameter regions.

cond-mat.stat-mech↗

arXiv2006

Linear and nonlinear viscoelasticity of a model polymer melt: Molecular Dynamics and Rouse Modes analysis

Using molecular dynamics simulations, we determine the linear and nonlinear viscoelastic properties of a model polymer melt in the unentangled regime. Several approaches are compared for the computation of linear moduli, including Green-Kubo and non equilibrium molecular dynamics (NEMD). An alternative approach, based on the use of the Rouse modes, is also discussed. This approach could be used to assess local viscoelastic properties in inhomogeneous systems. We also focus on the contributions of different interactions to the viscoelastic moduli and explain the microscopic mechanisms involved in the mechanical response of the melt to external sollicitation.

cond-mat.mtrl-sci↗

arXiv2005

Continuum limit of amorphous elastic bodies (II): Response to a point source

The linear response of two-dimensional amorphous elastic bodies to an external delta force is determined in analogy with recent experiments on granular aggregates. For the generated forces, stress and displacement fields, we find strong relative fluctuations of order one close to the source, which, however, average out readily to the classical predictions of isotropic continuum elasticity. The stress fluctuations decay (essentially) exponentially with distance from the source. Only beyond a surprisingly large distance, $b \approx 30$ interatomic distances, self-averaging dominates, and the quenched disorder becomes irrelevant for the response of an individual configuration. We argue that this self-averaging length $b$ sets also the lower wavelength bound for the applicability of classical eigenfrequency calculations.Particular attention is paid to the displacements of the source, allowing a direct measurement of the local rigidity. The algebraic correlations of these displacements demonstrate the existence of domains of slightly different rigidity without, however, revealing a characteristic length scale, at least not for the system sizes we are able to probe.

cond-mat.stat-mech↗

arXiv2005

Continuum limit of amorphous elastic bodies (III): Three dimensional systems

Extending recent numerical studies on two dimensional amorphous bodies, we characterize the approach of elastic continuum limit in three dimensional (weakly polydisperse) Lennard-Jones systems. While performing a systematic finite-size analysis (for two different quench protocols) we investigate the non-affine displacement field under external strain, the linear response to an external delta force and the low-frequency harmonic eigenmodes and their density distribution. Qualitatively similar behavior is found as in two dimensions. We demonstrate that the classical elasticity description breaks down below an intermediate length scale $ξ$, which in our system is approximately 23 molecular sizes. This length characterizes the correlations of the non-affine displacement field, the self-averaging of external noise with distance from the source and gives the lower wave length bound for the applicability of the classical eigenfrequency calculations. We trace back the "Boson-peak" of the density of eigenfrequencies (obtained from the velocity auto-correlation function) to the inhomogeneities on wave lengths smaller than $ξ$.

cond-mat.stat-mech↗

arXiv2004

Nucleation in hydrophobic cylindrical pores : a lattice model

We consider the nucleation process associated with capillary condensation of a vapor in a hydrophobic cylindrical pore (capillary evaporation). The liquid-vapor transition is described within the framework of a simple lattice model. The phase properties are characterized both at the mean-field level and using Monte-Carlo simulations. The nucleation process for the liquid to vapor transition is then specifically considered. Using umbrella sampling techniques, we show that nucleation occurs through the condensation of an asymmetric vapor bubble at the pore surface. Even for highly confined systems, good agreement is found with macroscopic considerations based on classical nucleation theory. The results are discussed in the context of recent experimental work on the extrusion of water in hydrophobic pores.

cond-mat.mtrl-sci↗