Crack surface roughness in three-dimensional random fuse networks

Using large system sizes with extensive statistical sampling, we analyze the scaling properties of crack roughness and damage profiles in the three-dimensional random fuse model. The analysis of damage profiles indicates that damage accumulates in a diffusive manner up to the peak load, and localization sets in abruptly at the peak load, starting from a uniform damage landscape. The global crack width scales as W 3c L0.5 and is consistent with the scaling of localization length \u3be 3c L0.5 used in the data collapse of damage profiles in the postpeak regime. This consistency between the global crack roughness exponent and the postpeak damage profile localization length supports the idea that the postpeak damage profile is predominantly due to the localization produced by the catastrophic failure, which at the same time results in the formation of the final crack. Finally, the crack width distributions can be collapsed for different system sizes and follow a log-normal distribution

Sub-matrix updates for the Continuous-Time Auxiliary Field algorithm

We present a sub-matrix update algorithm for the continuous-time auxiliary field method that allows the simulation of large lattice and impurity problems. The algorithm takes optimal advantage of modern CPU architectures by consistently using matrix instead of vector operations, resulting in a speedup of a factor of $\approx 8$ and thereby allowing access to larger systems and lower temperature. We illustrate the power of our algorithm at the example of a cluster dynamical mean field simulation of the N\'{e}el transition in the three-dimensional Hubbard model, where we show momentum dependent self-energies for clusters with up to 100 sites

Morphology of two dimensional fracture surface

We consider the morphology of two dimensional cracks observed in experimental results obtained from paper samples and compare these results with the numerical simulations of the random fuse model (RFM). We demonstrate that the data obey multiscaling at small scales but cross over to self-affine scaling at larger scales. Next, we show that the roughness exponent of the random fuse model is recovered by a simpler model that produces a connected crack, while a directed crack yields a different result, close to a random walk. We discuss the multiscaling behavior of all these models.Comment: slightly revise

Advanced quantitative proteomics to evaluate molecular effects of low-molecular-weight hyaluronic acid in human dermal fibroblasts

Hyaluronic acid (HA) is physiologically synthesized by several human cells types but it is also a widespread ingredient of commercial products, from pharmaceuticals to cosmetics. Despite its extended use, the precise intra- and extra-cellular effects of HA at low-molecular-weight (LWM-HA) are currently unclear. At this regard, the aim of this study is to in-depth identify and quantify proteome's changes in normal human dermal fibroblasts after 24 h treatment with 0.125, 0.25 and 0.50 % LMW-HA (20 1250 kDa) respectively, vs controls. To do this, a label-free quantitative proteomic approach based on high-resolution mass spectrometry was used. Overall, 2328 proteins were identified of which 39 significantly altered by 0.125 %, 149 by 0.25 % and 496 by 0.50 % LMW-HA. Protein networking studies indicated that the biological effects involve the enhancement of intracellular activity at all concentrations, as well as the extracellular matrix reorganization, proteoglycans and collagen biosynthesis. Moreover, the cell's wellness was confirmed, although mild inflammatory and immune responses were induced at the highest concentration. The more complete comprehension of intra- and extra-cellular effects of LMW-HA here provided by an advanced analytical approach and protein networking will be useful to further exploit its features and improve current formulations

Absorbing Boundary Conditions for Molecular Dynamics and Multiscale Modeling

We present an application of differential equation based local absorbing boundary conditions to molecular dynamics. The absorbing boundary conditions result in the absorbtion of the majority of waves incident perpendicular to the bounding surface. We demonstrate that boundary conditions developed for the wave equation can be applied to molecular dynamics. Comparisons with damping material boundary conditions are discussed. The concept is extended to the formulation of an atomistic-continuum multiscale scheme with handshaking between the regions based on absorbing boundary conditions. The multiscale model is effective in minimizing spurious reflections at the interface

Spatiotemporal Compound Wavelet Matrix Framework for Multiscale/Multiphysics Reactor Simulation: Case Study of a Heterogeneous Reaction/Diffusion System

We present a mathematical method for efficiently compounding information from different models of species diffusion from a chemically reactive boundary. The proposed method is intended to serve as a key component of a multiscale/ multiphysics framework for heterogeneous chemically reacting processes. An essential feature of the method is the merging of wavelet representations of the different models and their corresponding time and length scales. Up-and-downscaling of the information between the scales is accomplished by application of a compounding wavelet operator, which is assembled by establishing limited overlap in scales between the models. We show that the computational efficiency gain and potential error associated with the method depend on the extent of scale overlap and wavelet filtering used. We demonstrate the method for an example problem involving a two-dimensional chemically reactive boundary and first order reactions involving two species

Crack Roughness in the 2D Random Threshold Beam Model

We study the scaling of two-dimensional crack roughness using large scale beam lattice systems. Our results indicate that the crack roughness obtained using beam lattice systems does not exhibit anomalous scaling in sharp contrast to the simulation results obtained using scalar fuse lattices. The local and global roughness exponents ($\zeta_{loc}$ and $\zeta$, respectively) are equal to each other, and the two-dimensional crack roughness exponent is estimated to be $\zeta_{loc} = \zeta = 0.64 \pm 0.02$. Removal of overhangs (jumps) in the crack profiles eliminates even the minute differences between the local and global roughness exponents. Furthermore, removing these jumps in the crack profile completely eliminates the multiscaling observed in other studies. We find that the probability density distribution $p(\Delta h(\ell))$ of the height differences $\Delta h(\ell) = [h(x+\ell) - h(x)]$ of the crack profile obtained after removing the jumps in the profiles follows a Gaussian distribution even for small window sizes ($\ell$).Comment: 8 pages, 6 figure

Investigating the Electromechanical Behavior of Unconventionally Ferroelectric Hf0.5Zr0.5O2-Based Capacitors Through Operando Nanobeam X-Ray Diffraction

Understanding various aspects of ferroelectricity in hafnia-based nanomaterials is of vital importance for the development of future nonvolatile memory and logic devices. Here, the unconventional and weak electromechanical response of epitaxial La0.67Sr0.33MnO3/Hf0.5Zr0.5O2/La0.67Sr0.33MnO3 ferroelectric capacitors is investigated, via the sensitivity offered by nanobeam X-ray diffraction experiments during application of electrical bias. It is shown that the pristine rhombohedral phase exhibits a linear piezoelectric effect with piezoelectric coefficient (|d33|) ≈ 0.5–0.8 pmV−1. It is found that the piezoelectric response is suppressed above the coercive voltage. For higher voltages, and with the onset of DC conductivity throughout the capacitor, a second-order effect is observed. The work sheds light into the electromechanical response of rhombohedral Hf0.5Zr0.5O2 and suggests its (un)correlation with ferroelectric switching

A rhombohedral ferroelectric phase in epitaxially strained Hf0.5Zr0.5O2 thin films

Hafnia-based thin films are a favoured candidate for the integration of robust ferroelectricity at the nanoscale into next-generation memory and logic devices. This is because their ferroelectric polarization becomes more robust as the size is reduced, exposing a type of ferroelectricity whose mechanism still remains to be understood. Thin films with increased crystal quality are therefore needed. We report the epitaxial growth of Hf0.5Zr0.5O2 thin films on (001)-oriented La0.7Sr0.3MnO3/SrTiO3 substrates. The films, which are under epitaxial compressive strain and predominantly (111)-oriented, display large ferroelectric polarization values up to 34 mu C cm(-2) and do not need wake-up cycling. Structural characterization reveals a rhombohedral phase, different from the commonly reported polar orthorhombic phase. This finding, in conjunction with density functional theory calculations, allows us to propose a compelling model for the formation of the ferroelectric phase. In addition, these results point towards thin films of simple oxides as a vastly unexplored class of nanoscale ferroelectrics.</p