arXiv subjects

Céline Ruscher

Publications and source records attributed to Céline Ruscher.

13 recordsLinked to original sources

arXiv2024

Tuning the thermal conductivity of silicon nanowires by surface passivation

Using large scale molecular dynamics simulations, we study the thermal conductivity of bare and surface passivated silicon nanowires (SiNWs). For the cross-sectional widths $w \le 2$ nm, SiNWs become unstable because of the surface amorphosization and also due to the evaporation of a certain fraction of Si atoms. The observed surface (in-)stability is related to a large excess energy $Δ$ of the surface Si atoms with respect to the bulk Si, resulting from the surface atoms being less coordinated and having dangling bonds.We first propose a practically relevant method that uses $Δ$ as a guiding tool to passivate these dangling bonds with hydrogen or oxygen, stabilizing the SiNWs. These passivated SiNWs are used to calculate the thermal conductivity coefficient $κ$.While the expected trend of $κ\propto w$ is observed for all SiNWs, surface passivation provides an added flexibility of tuning $κ$ with the surface coverage concentration $c$ of passivated atoms.Indeed, with respect to the bulk $κ$, passivation of SiNW reduces $κ$ by 75-80\% for $c \to 50\%$ and recovers again by 50\% for the fully passivated samples. Analyzing the phonon band structures via spectral energy density, we discuss separate contributions from the surface and the core to $κ$. Our results also reveal that surface passivation increases SiNW stiffness, contributing to the tunability in $κ$.

cond-mat.mes-hall↗

arXiv2023

Thawed Matrix method for computing Local Mechanical Properties of Amorphous Solids

We present a method for computing locally varying nonlinear mechanical properties in particle simulations of amorphous solids. Plastic rearrangements outside a probed region are suppressed by introducing an external field that directly penalizes large nonaffine displacements. With increasing strength of the field, plastic deformation can be localized. We characterize the distribution of local plastic yield stresses (residual local stresses to instability) with our approach, and assess the correlation of their spatial maps with plastic activity in a model two-dimensional amorphous solid. Our approach reduces artefacts inherent in a previous method known as the "frozen matrix" approach that enforces fully affine deformation, and improves the prediction of plastic rearrangements from structural information.

cond-mat.soft↗

arXiv2022

Simple generic picture of toughness in solid polymer blends

Toughness $\mathcal{T}$ of a brittle polymeric solid can be enhanced by blending another compatible and ductile polymer. While this common wisdom is generally valid, a generic picture is lacking that connects the atomistic details to the macroscopic non-linear mechanics. Using all-atom and complementary generic simulations we show how a delicate balance between the side group contact density of the brittle polymers $ρ_{\rm c}$ and its dilution upon adding a second component controls $\mathcal{T}$. A broad range of systems follows a universal trend in $\mathcal{T}$ with ${\rm d}ρ_{\rm c}/{\rm d}\varepsilon$, where $\varepsilon$ is the tensile strain. The simulation data is consistent with a simple model based on the parallel spring analogy.

cond-mat.soft↗

arXiv2022

Computational Indentation in Highly Cross-linked Polymer Networks

Indentation is a common experimental technique to study the mechanics of polymeric materials. The main advantage of using indentation is because this provides a direct correlation between the microstructure and the small-scale mechanical response, which is otherwise difficult within the standard tensile testing. Here, majority of studies have investigated hydrogels, microgels and/or elastomers. However, a lesser investigated system is the indentation in highly cross-linked polymer (HCP) networks, where the complex network structure plays a key role in dictating their physical properties. In this work, we investigate the structure-property relationship in HCP networks using the computational indentation of a generic model. We establish a correlation between the local bond breaking, the network rearrangement, and the small-scale mechanics. The results are compared with the elastic-plastic deformation model. HCPs harden upon indentation.

cond-mat.soft↗

arXiv2022

Stress overshoot, hysteresis and Bauschinger effect in sheared dense colloidal suspensions

The mechanical non-linear response of dense Brownian suspensions of polymer gel particles is studied experimentally and by means of numerical simulations. It is shown that the response to the application of a constant shear rate depends on the previous history of the suspension. When the flow starts from a suspension at rest, it exhibits an elastic response followed by a stress overshoot and then a plastic flow regime. Conversely, after flow reversal, the stress overshoot does not occur, and the apparent elastic modulus is reduced while numerical simulations reveal that the anisotropy of the local microstructure is delayed relative to the macroscopic stress.

cond-mat.soft↗

arXiv2021

Avalanches in the athermal quasistatic limit of sheared amorphous solids: an atomistic perspective

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 the steady flow regime. Results for the critical exponents of the yielding transition are discussed in the context of prior studies of similar type, revealing the influence of model glass and preparation history.

cond-mat.soft↗

arXiv2021

Signatures of the spatial extent of plastic events in the yielding transition in amorphous solids

Amorphous solids are yield stress materials that flow when a sufficient load is applied. Their flow consists of periods of elastic loading interrupted by rapid stress drops, or avalanches, coming from microscopic rearrangements known as shear transformations (STs). Here we show that the spatial extent of avalanches in a steadily sheared amorphous solid has a profound effect on the distribution of local residual stresses $x$. We find that in this distribution, the most unstable sites are located in a system size dependent plateau. While the entrance into the plateau is set by the lower cutoff of the mechanical noise produced by individual STs, the departure from the usually assumed power-law (pseudogap) form $P(x) \sim x^θ$ comes from far field effects related to spatially extended rearrangements. Interestingly, we observe that the average value of weakest sites $\langle x_{min} \rangle$ is located in an intermediate power law regime between the pseudogap and the plateau regimes, whose exponent decreases with system size. Our findings imply a new scaling relation linking the exponents characterizing the avalanche size and residual stress distributions.

cond-mat.dis-nn↗

arXiv2021

Ripple-like instability in the simulated gel phase of finite size phosphocholine bilayers

Atomistic molecular dynamics simulations have reached a degree of maturity that makes it possible to investigate the lipid polymorphism of model bilayers over a wide range of temperatures. However if both the fluid $L_α$ and tilted gel $L_{β'}$ states are routinely obtained, the $P_{β'}$ ripple phase of phosphatidylcholine lipid bilayers is still unsatifactorily described. Performing simulations of lipid bilayers made of different numbers of DPPC (1,2-dipalmitoylphosphatidylcholine) molecules ranging from 32 to 512, we demonstrate that the tilted gel phase $L_{β'}$ expected below the pre-transition cannot be obtained for large systems ($>$ 94 DPPC molecules) through common simulations settings or temperature treatments. Large systems are instead found in a disordered gel phase which display configurations, topography and energies reminiscent from the ripple phase $P_{β'}$ observed between the pretransition and the main melting transition. We show how the state of the bilayers below the pretransition can be controlled and depends on thermal history and conditions of preparations. A mechanism for the observed topographic instability is suggested.

cond-mat.soft↗

arXiv2020

Glassy dynamics of a binary Voronoi fluid: A mode-coupling analysis

The binary Voronoi mixture is a fluid model whose interactions are local and many-body. Here we perform molecular-dynamics (MD) simulations of an equimolar mixture that is weakly polydisperse and additive. For the first time we study the structural relaxation of this mixture in the supercooled-liquid regime. From the simulations we determine the time- and temperature-dependent scattering functions for a large range of wave vectors, as well as the mean-square displacements of both particle species. We perform a detailed analysis of the dynamics by comparing the MD results with the first-principles-based idealized mode-coupling theory (MCT). To this end, we employ two approaches: fits to the asymptotic predictions of the theory, and fit-parameter-free binary MCT calculations based on static-structure-factor input from the simulations. We find that many-body interactions of the Voronoi mixture do not lead to strong qualitative differences relative to similar analyses carried out for simple liquids with pair-wise interactions. For instance, the fits give an exponent parameter $λ\approx 0.746$ comparable to typical values found for simple liquids, the wavevector dependence of the Kohlrausch relaxation time is in good agreement with literature results for polydisperse hard spheres, and the MCT calculations based on static input overestimate the critical temperature, albeit only by a factor of about 1.2. This overestimation appears to be weak relative to other well-studied supercooled-liquid models such as the binary Kob--Andersen Lennard-Jones mixture. Overall, the agreement between MCT and simulation suggests that it is possible to predict several microscopic dynamic properties with qualitative, and in some cases near-quantitative, accuracy based solely on static two-point structural correlations, even though the system itself is inherently governed by many-body interactions.

cond-mat.dis-nn↗

arXiv2020

Residual stress distributions in athermally deformed amorphous solids from atomistic simulations

The distribution of local residual stresses (threshold to instability) that controls the statistical properties of plastic flow in athermal amorphous solids is examined with an atomistic simulation technique. For quiescent configurations, the distribution has a pseudogap (power-law) form with an exponent that agrees well with global yielding statistics. As soon as deformation sets in, the pseudogap region gives way to a system size dependent plateau at small residual stresses that can be understood from the statistics of local residual stress {\em differences} between plastic events. Results further suggest that the local yield stress in amorphous solids changes even if the given region does not participate in plastic activity.

cond-mat.dis-nn↗

arXiv2019

A machine learning assessment of the two states model for lipid bilayer phase transitions

We have adapted a set of classification algorithms, also known as Machine Learning, to the identification of fluid and gel domains close to the main transition of dipalmitoyl-phosphatidylcholine (DPPC) bilayers. Using atomistic molecular dynamics conformations in the low and high temperature phases as learning sets, the algorithm was trained to categorize individual lipid configurations as fluid or gel, in relation with the usual two-states phenomenological description of the lipid melting transition. We demonstrate that our machine can learn and sort lipids according to their most likely state without prior assumption regarding the nature of the order parameter of the transition. Results from our machine learning approach provides strong support in favor of a two-states model approach of membrane fluidity.

cond-mat.soft↗

arXiv2019

Correlations in the shear flow of athermal amorphous solids: A principal component analysis

We apply principal component analysis, a method frequently used in image processing and unsupervised machine learning, to characterize particle displacements observed in the steady shear flow of amorphous solids. PCA produces a low-dimensional representation of the data and clearly reveals the dominant features of elastic (i.e. reversible) and plastic deformation. We show that the principal directions of PCA in the plastic regime correspond to the soft (i.e. zero energy) modes of the elastic propagator that governs the redistribution of shear stress due to localized plastic events. Projections onto these soft modes also correspond to components of the displacement structure factor at the first nonzero wavevectors, in close analogy to PCA results for thermal phase transitions in conserved Ising spin systems. The study showcases the ability of PCA to identify physical observables related to the broken symmetry in a dynamical nonequilibrium transition.

cond-mat.dis-nn↗

arXiv2017

Voronoi Glass-Forming Liquids : A Structural Study

We introduce a new theoretical model of simple fluid, whose interactions, defined in terms of the Voronoi cells of the configurations, are local and many-body. The resulting system is studied both theoretically and numerically. We show that the fluid, though sharing the global features of other models of fluids with soft interactions, has several unusual characteristics, which are investigated and discussed.

cond-mat.stat-mech↗