arXiv subjects

Wolfram G. Nöhring

Publications and source records attributed to Wolfram G. Nöhring.

6 recordsLinked to original sources

arXiv2026

Universal energy barrier for plastic flow in a network glass

Shear transformations are the elementary events of plasticity in glasses and underpin many mesoscopic models of plastic flow, yet their atomic origin and energetics remain difficult to establish. Here we use a machine-learned interatomic potential to show that, in amorphous carbon as a representative network glass, a shear transformation corresponds to the breaking or formation of a single covalent bond. The simplicity of the associated reaction coordinate, the bond length, enables us to extract energy landscapes and barriers. Despite the intrinsic structural disorder, we find that all energy landscapes collapse onto a universal barrier shape. What remains bond-specific is a single scale, the bond-jump distance, which fixes the barrier height through a cubic law. Combined with the activation statistics of shear transformations, this yields a model that predicts the plastic flow stress from independently determined bond-level quantities. Our results provide microscopic support for phenomenological models of plastic flow in glasses and suggest a route towards a quantitative description of amorphous plasticity.

cond-mat.dis-nn↗

arXiv2024

Fractal structure, depinning, and hysteresis of dislocations in high-entropy alloys

High-entropy alloys (HEAs) are complex alloys containing multiple elements in high concentrations. Plasticity in HEAs is carried by dislocations, but the random nature of their composition pins dislocations, effectively hindering their motion. We investigate the resulting complex structure of the dislocation in terms of spatial correlation functions, which allow us to draw conclusions on the fractal geometry of the dislocation. At high temperature, where thermal fluctuations dominate, dislocations adopt the structure of a random walk with Hurst exponent $1/2$ or fractal dimension $3/2$. At low temperature we find larger Hurst exponents (lower dimensions), with a crossover to an uncorrelated structure beyond a correlation length. These changes in structure are accompanied by an emergence of hysteresis (and hence pinning) in the motion of the dislocation at low temperature. We use a modified Labusch/Edwards-Wilkinson-model to argue that this correlation length must be an intrinsic property of the HEA. This means dislocations in HEAs are an individual pinning limit, where segments of the dislocation are independently pinned by local distortions of the crystal lattice that are induced by chemical heterogeneity.

cond-mat.mtrl-sci↗

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

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

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↗

arXiv2020

Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS

In atomistic simulations, pseudo-dynamics relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or conjugate gradient. Here, an improved version of the fast inertial relaxation engine (FIRE) and its implementation within the open-source code LAMMPS is presented. It is shown that the correct choice of time integration scheme and minimization parameters is crucial for performance.

physics.comp-ph↗