Search

We performed molecular dynamics simulations of Zr$_{50}$Cu$_{50}$ metallic glass samples submitted to mechanical deformation at different strain rates. The simultaneous measurements of the stress-strain curve, and of the temperature evolution during the cyclic mechanical load, are used to determine the thermo-mechanical constitutive laws at the continuum scale. It is shown that plastic deformation acts as a heat source, but strong finite size effects affect the unfolding of shear bands and its related dissipation rate. Finally, a thermo-mechanical constitutive law is proposed to reproduce quantitavely self-heating processes at different scales.

Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction patterns caused by these nano-architectured systems of the same order as the phonon wavelengths are similar to the ones predicted by a simple Fresnel-Kirchhoff integral, with a few differences due to the nature of the obstacle and the anisotropy of crystalline silicon. These findings give evidence of the wave nature of phonons, can help to a better comprehension of the interaction of phonons with nanoobjects and at long term can be useful for intelligent thermal management and phonon frequency filtering at the nanoscale., Comment: 10 pages,6 figures

Nanophononic materials are promising to control the transport of sound in the GHz range and heat in the THz range. Here we are interested in the influence of a dendritic shape of inclusion on acoustic attenuation. We investigate a Finite Element numerical simulation of the transient propagation of an acoustic wave-packet in 2D nanophononic materials with circular or dendritic inclusions periodically distributed in matrix. By measuring the penetration length, diffusivity, and instantaneous wave velocity, we find that the multi-branching tree-like form of dendrites provides a continuous source of phonon-interface scattering leading to an increasing acoustic attenuation. When the wavelength is far less than the inter-inclusion distance, we report a strong attenuation process in the dendritic case which can be fitted by a compressed exponential function with $\beta>1$., Comment: 14 pages, 11 figures

The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an interconnected mesh of nanowires. Wave-packet simulations scanning different polarizations and frequencies reveal that the interconnection of the nanoinclusions at constant volume fraction induces a strong increase of the mean free path of high frequency phonons, but does not affect the energy diffusivity. The mean free path and energy diffusivity are then used to estimate the thermal conductivity, showing an enhancement of the effective thermal the effective thermal conductivity due to the existence of crystalline structural interconnections. This enhancement is dominated by the ballistic transport of phonons. Equilibrium molecular dynamics simulations confirm the tendency although less markedly. This leads to the observation that coherent energy propagation with a moderate increase of the thermal conductivity is possible., Comment: 21 pages,8 figures, submitted to Nanomaterials

Structured metamaterials are at the core of extensive research, promising for acoustic and thermal engineering. Nevertheless, the computational cost required for correctly simulating large systems imposes to use a continuous model to describe the effective behavior without knowing the atomistic details. Crucially, a correct description needs to describe both the extrinsic interface-induced and the intrinsic atomic scale-originated phonon scattering, especially when the component material is made of glass, a highly dissipative material in which wave attenuation is strongly dependent on frequency as well as on temperature. In amorphous systems, the effective acoustic attenuation triggered by multiple mechanisms is now well characterized and exhibits a nontrivial frequency dependence with a double crossover of power laws. In this work, we propose a continuum viscoelastic model based on the hierarchical strategy multi-scale approach, able to reproduce well the phonon attenuation in a large frequency range, spanning three orders of magnitude from GHz to THz with a $\omega^2-\omega^4-\omega^2$ dependence, including the influence of temperature., Comment: 26 pages, 3 figures

We use atomistic simulations to study the resonant acoustic modes and compare different calculations of the acoustic mean-free path in amorphous systems with nanometric crystalline spherical inclusions. We show that the resonant acoustic properties are not a simple combination of the vibrations in the inclusions and in the amorphous matrix. The presence of the inclusion affects the transport properties mainly in the frequency range separating simple scattering from multiple scattering processes. However, propagation of acoustic wavepackets is spatially heterogeneous and shows that the amorphous/crystalline interface acts as a low energy pass filter slowing down the high kinetic energy motion whatever the vibration frequency. These heterogeneities cannot be catched by the mean free path, but still they must play an important role in thermal transport, thus raising the question of the correct modeling of thermal transport in composite systems.

Raman spectroscopy is a useful experimental tool to investigate local deformation and structural changes in SiO$_2$-based glasses. Using a semi-classical modelling of Raman spectra in large samples of silica glasses, we show in this paper that shear plastic flow affects the Raman measurement in the upper part of the spectrum. We relate these changes to structural modifications, as well as a detailed analysis of the vibration modes computed in the same frequency range. These results opens the door to in situ monitoring of plastic damage in silica-based structures.

We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review studies based on atomistic simulations, with a particular emphasis on the role of the potential energy landscape and of the temperature. At the micrometer scale, we present the different mesoscopic models of amorphous plasticity and show the relation between shear banding and the type of disorder and correlations (e.g. elastic) included in the models. At the macroscopic range, we review the different constitutive laws used in finite element simulations. We end the review by a critical discussion on the opportunities and challenges offered by multiscale modeling and transfer of information between scales to study amorphous plasticity., Comment: 58 pages, 14 figures

In this work we calculate the local elastic moduli in a weakly polydisperse 2DLennard-Jones glass undergoing a quasistatic shear deformation at zero temperature. The numerical method uses coarse grained microscopic expressions for the strain, displacement and stress fields. This method allows us to calculate the local elasticity tensor and to quantify the deviation from linear elasticity (local Hooke's law) at different coarse-graining scales. From the results a clear picture emerges of an amorphous material with strongly spatially heterogeneous elastic moduli that simultaneously satisfies Hooke's law at scales larger than a characteristic length scale of the order of five interatomic distances. At this scale the glass appears as a composite material composed of a rigid scaffoldingand of soft zones. Only recently calculated in non homogeneous materials, the local elastic structure plays a crucial role in the elasto-plastic response of the amorphous material. For a small macroscopic shear strain the structures associated with the non-affine displacement field appear directly related to the spatial structure of the elastic moduli. Moreover for a larger macroscopic shear strain we show that zones of low shear modulus concentrate most of the strain in form of plastic rearrangements. The spatio-temporal evolution of this local elasticity map and its connection with long term dynamical heterogeneity as well as with the plasticity in the material is quantified. The possibility to use this local parameter as a predictor of subsequent local plastic activity is also discussed., Comment: 17 pages, 18 figures

We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears to be correlated. For Tersoff potential and SW potential the plastic events centered on defects-sites prefer 5-fold defect sites, while for modified Stillinger-Weber potential such plastic events choose 3-fold defect sites. We also analyze the non-affine displacement field in amorphous silicon obtained for different shear regime. The non-affine displacement field localizes when plastic events occur and shows elementary shear band formation at higher shear strains., Comment: conference, 7 pages, 6 figures

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.

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.

Using large scale molecular dynamics simulations we investigate the properties of the {\em non-affine} displacement field induced by macroscopic uniaxial deformation of amorphous silica,a strong glass according to Angell's classification. We demonstrate the existence of a length scale $\xi$ characterizing the correlations of this field (corresponding to a volume of about 1000 atoms), and compare its structure to the one observed in a standard fragile model glass. The "Boson-peak'' anomaly of the density of states can be traced back in both cases to elastic inhomogeneities on wavelengths smaller than $\xi$, where classical continuum elasticity becomes simply unapplicable.