arXiv subjects

Lars Pastewka

Publications and source records attributed to Lars Pastewka.

At least 37 records · Page 2Linked to original sources

arXiv2022

Molecular mechanisms of self-mated hydrogel friction

Self-mated hydrogel contacts show extremely small friction coefficients at low loads but a distinct velocity dependence. Here we combine mesoscopic simulations and experiments to test the polymer-relaxation hypothesis for this velocity dependence, where a velocity-dependent regime emerges when the perturbation of interfacial polymer chains occurs faster than their relaxation at high velocity. Our simulations reproduce the experimental findings, with speed-independent friction at low velocity, followed by a friction coefficient that rises with velocity to some power of order unity. We show that the velocity-dependent regime is characterized by reorientation and stretching of polymer chains in the direction of shear, leading to an entropic stress that can be quantitatively related to the shear response. The detailed exponent of the power law in the velocity dependent regime depends on how chains interact: We observe a power close to $1/2$ for chains that can stretch, while pure reorientation leads to a power of unity. Our simulations quantitatively match experiments and show that the velocity dependence of hydrogel friction at low loads can be firmly traced back to the morphology of near-surface chains.

cond-mat.soft↗

arXiv2022

contact.engineering -- Create, analyze and publish digital surface twins from topography measurements across many scales

The optimization of surface finish to improve performance occurs largely through trial and error, despite significant advancements in the relevant science. There are three central challenges that account for this disconnect: (1) the challenge of integration of many different types of measurement for the same surface to capture the multi-scale nature of roughness; (2) the technical complexity of implementing spectral analysis methods, and of applying mechanical or numerical models to describe surface performance; (3) a lack of consistency between researchers and industries in how surfaces are measured, quantified, and communicated. Here we present a freely-available internet-based application which attempts to overcome all three challenges. First, the application enables the user to upload many different topography measurements taken from a single surface, including using different techniques, and then integrates all of them together to create a digital surface twin. Second, the application calculates many of the commonly used topography metrics, such as root-mean-square parameters, power spectral density (PSD), and autocorrelation function (ACF), as well as implementing analytical and numerical calculations, such as boundary element modeling (BEM) for elastic and plastic deformation. Third, the application serves as a repository for users to securely store surfaces, and if they choose, to share these with collaborators or even publish them (with a digital object identifier) for all to access. The primary goal of this application is to enable researchers and manufacturers to quickly and easily apply cutting-edge tools for the characterization and properties-modeling of real-world surfaces. An additional goal is to advance the use of open-science principles in surface engineering by providing a FAIR database where researchers can choose to publish surface measurements for all to use.

cond-mat.mtrl-sci↗

arXiv2022

The surface-topography challenge: Problem definition

We present to the community a surface-definition problem, whose solution we consider to be critical for the proper description of contacts between nominally flat surfaces [1,2]. In 2015, Müser and Dapp issued the Contact Mechanics Challenge, which provided complete topography data for a fictional surface and asked theorists and modelers to compute the expected contact parameters for such a surface. This effort was a success, but exposed one glaring flaw in the community's understanding of the nature of contact: these models require as input a complete description of surface topography, which is rarely or never available for real-world surfaces [3-6]. The present challenge is to experimentalists: we will send you samples of two materials (one smoother and one rougher); you determine the surface topography of these materials. We call on you to measure such surfaces however you wish, using contact-based techniques, light scattering, microscopy, or other techniques. Examples of quantities of interest are: root-mean-square (RMS) parameters; the power spectral density (PSD); or the autocorrelation function (ACF). For the material, we have chosen chromium nitride, a wear- and corrosion-resistant coating used in industrial applications including automotive components, cutting tools, and die-casting. To participate, simply go to: https://contact.engineering/challenge to provide your shipping address and other information, then samples will be shipped out to you. The only requirement of participation is that your raw topography measurements are deposited on the free contact.engineering web app to facilitate data sharing. The purpose of this challenge is for our community to move towards: (a) better agreement on how to describe the multi-scale topography of experimental surfaces; and (b) better understanding of how to apply the well-developed models and theories to real-world surfaces.

cond-mat.mtrl-sci↗

arXiv2022

Efficient topology optimization using compatibility projection in micromechanical homogenization

The adjoint method allows efficient calculation of the gradient with respect to the design variables of a topology optimization problem. This method is almost exclusively used in combination with traditional Finite-Element-Analysis, whereas Fourier-based solvers have recently shown large efficiency gains for homogenization problems. In this paper, we derive the discrete adjoint method for Fourier-based solvers that employ compatibility projection. We demonstrate the method on the optimization of composite materials and auxetic metamaterials, where void regions are modelled with zero stiffness.

cs.CE↗

arXiv2022

Crack-path selection in phase-field models for brittle fracture

This work presents a critical overview of the effects of different aspects of model formulation on crack path selection in quasi-static phase field fracture. We consider different evolution methods, mechanics formulations, fracture dissipation energy formulations, and forms of the irreversibility condition. The different model variants are implemented with common numerical methods based on staggered solution of the phase-field and mechanics sub-problems via FFT-based solvers. These methods mix standard approaches with novel elements, such as the use of bound-constrained conjugate gradients for the phase field sub-problem and a heuristic method for near-equilibrium evolution. We examine differences in crack paths between model variants in simple model systems and microstructures with randomly heterogeneous Young's modulus. Our results indicate that near-equilibrium evolution methods are preferable for quasi-static fracture of heterogeneous microstructures compared to minimization and time-dependent methods. In examining mechanics formulations, we find distinct effects of crack driving force and the model for contact implicit in phase field fracture. Our results favor the use of a strain-spectral decomposition for the crack driving force but not the contact model. Irreversibility condition and fracture dissipation energy formulation were also found to affect crack path selection, but systematic effects were difficult to deduce due to the overall sensitivity of crack selection within the heterogeneous microstructures. Our findings support the use of the AT1 model over the AT2 model and irreversibility of the phase field within a crack set rather than the entire domain. Sensitivity to these differences in formulation was reduced but not eliminated by reducing the crack width parameter $\ell$ relative to the size scale of the random microstructures.

cond-mat.mtrl-sci↗

arXiv2022

Optimal FFT-accelerated Finite Element Solver for Homogenization

We propose a matrix-free finite element (FE) homogenization scheme that is considerably more efficient than generic FE implementations. The efficiency of our scheme follows from a preconditioned well-scaled reformulation allowing for the use of the conjugate gradient or similar iterative solvers. The geometrically-optimal preconditioner -- a discretized Green's function of a periodic homogeneous reference problem -- has a block-diagonal structure in the Fourier space which permits its efficient inversion using the fast Fourier transform (FFT) techniques for generic regular meshes. This implies that the scheme scales as $\mathcal{O}(n \log(n))$ like FFT, rendering it equivalent to spectral solvers in terms of computational efficiency. However, in contrast to classical spectral solvers, the proposed scheme works with FE shape functions with local supports and is free of the Fourier ringing phenomenon. We showcase that the scheme achieves the number of iterations that are almost independent of spatial discretisation and scales mildly with the phase contrast. Additionally, we discuss the equivalence between our displacement-based scheme and the recently proposed strain-based homogenization technique with finite-element projection.

math.NA↗

arXiv2022

Nonequilibrium plastic roughening of metallic glasses yields self-affine topographies with strain-rate and temperature-dependent scaling exponents

We study nonequilibrium roughening during compressive plastic flow of initially flat Cu$_{50}$Zr$_{50}$ metallic glass using large-scale molecular dynamics simulations. Roughness emerges at atomically flat interfaces beyond the yield point of the glass. A self-affine rough topography is imprinted at yield and is reinforced during subsequent deformation. The imprinted topographies have Hurst exponents that decrease with increasing strain-rate and temperature. After yield, the root-mean-square roughness amplitude grows as the square-root of the applied strain with a prefactor that also drops with increasing strain-rate and temperature. Our calculations reveal the emergence of spatial power-law correlations from homogeneous samples during plastic flow with exponents that depend on the rate of deformation and the temperature. The results have implications for interpreting and engineering roughness profiles.

cond-mat.mtrl-sci↗

arXiv2021

Dependence of Adhesive Friction on Surface Roughness and Elastic Modulus

When adhesive elastomeric materials slide over hard rough surfaces at low velocities, there are two primary dissipative mechanisms that control how friction changes with sliding velocity: viscoelastic dissipation and adhesive dissipation. To distinguish the contribution of these dissipative mechanisms we have measured frictional shear stresses for crosslinked polydimethylsiloxane (PDMS) on three different rough surfaces of similar surface chemistry across nearly six decades of sliding velocity. The results show that the observed friction is dominated by adhesive dissipation, rather than viscoelastic dissipation. Prior models for elastomer friction assume that roughness only influences adhesive dissipation via the amount of contact area; by contrast, we find that the roughness-induced oscillations occurring across all length scales from macroscopic to atomic influence the molecular processes governing the adhesive dissipation. While it was previously known that roughness-induced oscillations affected the viscoelastic dissipation; this is the first demonstration that these oscillations also control the behavior of the adhesive component of friction. Finally, while theory predicts that rough friction should be independent of elastic modulus ($E'$), we show that a strong dependence on modulus, with the frictional shear stress scaling as $E'^{1/2}$. When analyzed in this way, data from four different moduli and three different roughnesses collapse onto a universal curve to describe the velocity-dependent friction of soft materials. Taken together, this investigation sheds new light on the adhesive component of friction, and how it depends on the roughness and stiffness of the materials.

cond-mat.soft↗

arXiv2021

Crack-front model for adhesion of soft elastic spheres with chemical heterogeneity

Adhesion hysteresis can be caused by elastic instabilities that are triggered by surface roughness or chemical heterogeneity. However, the role of these instabilities in adhesion hysteresis remains poorly understood because we lack theoretical and numerical models accounting for realistic roughness. Our work focuses on the adhesion of soft elastic spheres with low roughness or weak heterogeneity, where the indentation process can be described as a Griffith-like propagation of a nearly circular external crack. We discuss how to describe the contact of spheres with chemical heterogeneity that leads to fluctuations in the local work of adhesion. We introduce a variational first-order crack-perturbation model and validate our approach using boundary-element simulations. The crack-perturbation model faithfully predicts contact shapes and hysteretic force-penetration curves, provided that the contact perimeter remains close to a circle and the contact area is simply connected. Computationally, the crack-perturbation model is orders of magnitude more efficient than the corresponding boundary element formulation, allowing for realistic heterogeneity fields. Furthermore, our crack-front formulation clarifies the connection of adhesion hysteresis to classic theories on pinning of elastic lines.

cond-mat.soft↗

arXiv2021

Hard-material Adhesion: Which Scales of Roughness Matter?

Surface topography strongly modifies adhesion of hard-material contacts, yet roughness of real surfaces typically exists over many length scales. This investigation aims to determine which scales of topography have the strongest effect on macroscopic adhesion. Adhesion measurements were performed on technology-relevant diamond coatings of varying roughness using spherical ruby probes that are large enough ($0.5$-mm-diameter) to sample all length scales of topography. For each material, more than $2000$ measurements of pull-off force were performed in order to investigate the magnitude and statistical distribution of adhesion. Using sphere-contact models, the roughness-dependent effective values of work of adhesion were measured, ranging from $0.08$ to $7.15$ mJ/m$^2$ across the four surfaces. The data was more accurately fit using numerical analysis, where an interaction potential was integrated over the AFM-measured topography of all contacting surfaces. These calculations revealed that consideration of nanometer-scale plasticity in the materials was crucial for a good quantitative fit of the measurements, and the presence of such plasticity was confirmed with AFM measurements of the probe after testing. This analysis enabled the extraction of geometry-independent material parameters; the intrinsic work of adhesion between ruby and diamond was determined to be $46.3$ mJ/m$^2$. The range of adhesion was $5.6$ nm, which is longer than is typically assumed for atomic interactions, but is in agreement with other recent investigations. Finally, the numerical analysis was repeated for the same surfaces but this time with different length-scales of roughness included or filtered out. The results demonstrate a critical band of length-scales between $43$ nm and $1.8$ nm in lateral size that has the strongest effect on the total adhesive force for these hard, rough contacts.

cond-mat.soft↗

arXiv2021

Height-averaged Navier-Stokes solver for hydrodynamic lubrication

Modelling hydrodynamic lubrication is crucial in the design of engineering components as well as for a fundamental understanding of friction mechanisms. The cornerstone of thin-film flow modelling is the Reynolds equation -- a lower-dimensional representation of the Stokes equation. However, the derivation of the Reynolds equation is based on assumptions and fixed form constitutive relations, that may not generally be valid, especially when studying systems under extreme conditions. Furthermore, these explicit assumptions about the constitutive behaviour of the fluid prohibit applications in a multiscale scenario based on measured or atomistically simulated data. Here, we present a method that considers the full compressible Navier-Stokes equation in a height-averaged sense for arbitrary constitutive relations. We perform numerical tests by using a reformulation of the viscous stress tensor for laminar flow to validate the presented method comparing to results from conventional Reynolds solutions. The versatility of the method is shown by incorporating models for mass-conserving cavitation, wall slip and non-Newtonian fluids. This allows testing of new constitutive relations that not necessarily need to take a fixed form, and may be obtained from experimental or simulation data.

physics.flu-dyn↗

arXiv2021

Scale-dependent roughness parameters for topography analysis

The failure of roughness parameters to predict surface properties stems from their inherent scale-dependence; in other words, the measured value depends on the way it was measured. Here we take advantage of this scale-dependence to develop a new framework for characterizing rough surfaces: the Scale-Dependent Roughness Parameters (SDRP) analysis that yields slope, curvature and higher-order derivatives of surface topography at many scales, even on a single topography measurement. We demonstrate the relationship between SDRP and other common statistical methods for analyzing surfaces: the height-difference autocorrelation function (ACF), variable bandwidth methods (VBMs) and the power spectral density (PSD). We use computer-generated and measured topographies to demonstrate the benefits of SDRP analysis, including: novel metrics for characterizing surfaces across scales, and the detection of measurement artifacts. The SDRP is a generalized framework for scale-dependent analysis of surface topography that yields metrics that are intuitively understandable.

cond-mat.mtrl-sci↗

arXiv2021

Elimination of ringing artifacts by finite-element projection in FFT-based homogenization

Micromechanical homogenization is often carried out with Fourier-accelerated methods that are prone to ringing artifacts. We here generalize the compatibility projection introduced by Vondřejc, Zeman & Marek [Comput. Math. Appl. 68, 156 (2014)] beyond the Fourier basis. In particular, we formulate the compatibility projection for linear finite elements while maintaining Fourier-acceleration and the fast convergence properties of the original method. We demonstrate that this eliminates ringing artifacts and yields an efficient computational homogenization scheme that is equivalent to canonical finite-element formulations on fully structured grids.

math.NA↗

arXiv2021

Comprehensive topography characterization of polycrystalline diamond coatings

The surface topography of diamond coatings strongly affects surface properties such as adhesion, friction, wear, and biocompatibility. However, the understanding of multi-scale topography, and its effect on properties, has been hindered by conventional measurement methods, which capture only a single length scale. Here, four different polycrystalline diamond coatings are characterized using transmission electron microscopy to assess the roughness down to the sub-nanometer scale. Then these measurements are combined, using the power spectral density (PSD), with conventional methods (stylus profilometry and atomic force microscopy) to characterize all scales of topography. The results demonstrate the critical importance of measuring topography across all length scales, especially because their PSDs cross over one another, such that a surface that is rougher at a larger scale may be smoother at a smaller scale and vice versa. Furthermore, these measurements reveal the connection between multi-scale topography and grain size, with characteristic scaling behavior at and slightly below the mean grain size, and self-affine fractal-like roughness at other length scales. At small (subgrain) scales, unpolished surfaces exhibit a common form of residual roughness that is self-affine in nature but difficult to detect with conventional methods. This approach of capturing topography from the atomic- to the macro-scale is termed comprehensive topography characterization, and all of the topography data from these surfaces has been made available for further analysis by experimentalists and theoreticians. Scientifically, this investigation has identified four characteristic regions of topography scaling in polycrystalline diamond materials.

cond-mat.mtrl-sci↗

arXiv2021

Solid-phase silicon homoepitaxy via shear-induced amorphization and recrystallization

The development of epitaxy techniques for localized growth of crystalline silicon nanofilms and nanostructures has been crucial to recent advances in electronics and photonics. A precise definition of the crystal growth location, however, requires elaborate pre-epitaxy processes for substrate patterning. Our molecular dynamics simulations reveal that homoepitaxial silicon nanofilms can be directly deposited by a crystalline silicon tip rubbing against the substrate, thus enabling geometrically controlled crystal growth with no need for substrate pre-patterning. We name this solid-phase epitaxial growth triboepitaxy as it solely relies on shear-induced amorphization and recrystallization that occur even at low temperature at the sliding interface between two silicon crystals. The interplay between the two concomitant, shear-induced processes is responsible for the formation of an amorphous sliding interface with constant nanometric thickness. If the two elastically anisotropic crystals slide along different crystallographic orientations, the amorphous layer can move unidirectionally perpendicular to the sliding plane, causing the crystal with lowest elastic energy per atom to grow at the expenses of the other crystal. As triboepitaxial growth is governed by the shear elastic response of the two crystals along the sliding direction, it can be implemented as a mechanical scanning-probe lithography method in which epitaxial growth is controlled by tuning the crystallographic misorientation between tip and substrate, the tip's size or the normal force. These results suggest a radically new way to conceive nanofabrication techniques that are based on tribologically induced materials transformations.

cond-mat.mtrl-sci↗

arXiv2021

Surface lattice Green's functions for high-entropy alloys

We study the surface elastic response of pure Ni, the random alloy FeNiCr and an average FeNiCr alloy in terms of the surface lattice Green's function. We propose a scheme for computing per-site Green's function and study their per-site variations. The average FeNiCr alloy accurately reproduces the mean Green's function of the full random alloy. Variation around this mean is largest near the edge of the surface Brillouin-zone and decays as $q^{-2}$ with wavevector $q$ towards the $Γ$-point. We also present expressions for the continuum surface Green's function of anisotropic solids of finite and infinite thickness and show that the atomistic Green's function approaches continuum near the $Γ$-point. Our results are a first step towards efficient contact calculations and Peierls-Nabarro type models for dislocations in high-entropy alloys.

cond-mat.mtrl-sci↗

arXiv2020

Constitutive relations for plasticity of amorphous carbon

We deform representative volume elements of amorphous carbon obtained from melt-quenches in molecular dynamics calculations using bond-order and machine learning interatomic potentials. A Drucker-Prager law with a zero-pressure flow stress of $41.2$~GPa and an internal friction coefficient of $0.39$ describes the deviatoric stress during flow as a function of pressure. We identify the mean coordination number as the order parameter describing this flow surface. However, a description of the dynamical relaxation of the quenched samples towards steady-state flow requires an additional order parameter. We suggest an intrinsic strain of the samples as a possible order parameter and present equations for its evolution. Our results provide insights into rehybridization and pressure dependence of friction between coated surfaces as well as routes towards the description of amorphous carbon in macroscale models of deformation.

cond-mat.mtrl-sci↗

arXiv2020

Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations

Fracture is the ultimate source of failure of amorphous carbon (a-C) films, however it is challenging to measure fracture properties of a-C from nano-indentation tests and results of reported experiments are not consistent. Here, we use atomic-scale simulations to make quantitative and mechanistic predictions on fracture of a-C. Systematic large-scale K-field controlled atomic-scale simulations of crack propagation are performed for a-C samples with densities of $ρ=2.5, \, 3.0 \, \text{ and } 3.5~\text{g/cm}^{3}$ created by liquid quenches for a range of quench rates $\dot{T}_q = 10 - 1000~\text{K/ps}$. The simulations show that the crack propagates by nucleation, growth, and coalescence of voids. Distances of $ \approx 1\, \text{nm}$ between nucleated voids result in a brittle-like fracture toughness. We use a crack growth criterion proposed by Drugan, Rice \& Sham to estimate steady-state fracture toughness based on our short crack-length fracture simulations. Fracture toughness values of $2.4-6.0\,\text{MPa}\sqrt{\text{m}}$ for initiation and $3-10\,\text{MPa}\sqrt{\text{m}}$ for the steady-state crack growth are within the experimentally reported range. These findings demonstrate that atomic-scale simulations can provide quantitatively predictive results even for fracture of materials with a ductile crack propagation mechanism.

cond-mat.mtrl-sci↗