arXiv subjects

Tobias Brink

Publications and source records attributed to Tobias Brink.

At least 19 recordsLinked to original sources

arXiv2026

Defect dependent dynamic nanoindentation hardness of copper up to 25 000 s-1

Metals exhibit an upturn in strength at strain rates of approximately 1000 s-1 - 3000 s-1, governed by rapid dislocation multiplication, interactions and storage. This phenomenon is strongly influenced by the initial dislocation density before testing. However, the role of immobile dislocations arranged in low-angle grain boundaries (LAGBs) on deformation under such extreme conditions remains unexplored, despite their ubiquity in engineering materials. Here, we employ high strain rate nanoindentation targeted at an LAGB with tilt and twist components in copper crystals with different dislocation densities. We demonstrate that Taylor hardening remains valid over a wide range of strain rates. It was found that the influence of LAGBs on mechanical properties is within the scatter of the measurements. However, slip traces of indents close to the LAGB suggest that the LAGB acts as a barrier to dislocations. Molecular dynamics simulations further confirm these findings. The measured activation volume and low strain rate re-indentation onto indents performed at different higher strain rates give insights into the deformation mechanism. This work provides new insight into the interplay between microstructure and high strain rate deformation.

cond-mat.mtrl-sci↗

arXiv2026

Triple Junctions as Dislocation-Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

Grain boundary networks and their evolution are strongly influenced by triple junctions. The defect nature of these line defects significantly affects the properties of the network, but they have not been fully characterized to date. Here, we use scanning transmission electron microscopy combined with atomistic computer simulations to investigate a triple junction at the atomic scale in an Al thin film with {111} texture. Using sampling methods, we were able to construct the same junction structure as in the experiment within a computer model. We present a technique to calculate the Burgers vector of the triple junction. This allows us to connect the junction's dislocation character to the microscopic degrees of freedom of the joining grain boundaries. The junction line energy in the computer model can then be calculated using an embedded atom method potential. It follows the same laws as a bulk dislocation. Finally, we discovered a range of possible triple junctions for the observed grain boundaries, which vary in the magnitude of their Burgers vector. Interestingly, the experimentally observed junction is not the one with the smallest possible Burgers vector and energy. This suggests that the kinetics of transforming the junction line are likely too slow to be driven by the small energy contribution of the triple junction.

cond-mat.mtrl-sci↗

arXiv2026

Role of defects in the thermodynamic stability of grain boundary phases at asymmetric tilt boundaries in copper

Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase field computer simulations, but almost exclusively for special, symmetric boundaries. Here, we use molecular dynamics simulations combined with structure search methods, as well as scanning transmission electron microscopy experiments to take a step towards understanding more general grain boundaries. Using the example of $Σ$37c $[11\overline{1}]$ tilt boundaries in Cu, we show how the grain boundary phase transition on a symmetric boundary plane is changed by the geometrically necessary defects introduced in inclined, asymmetric boundaries. We analyze the disconnections - which are dislocation-like line defects of grain boundaries - both in the simulations, as well as in experimental Cu and Al samples. A main finding is that defect energies can have a major influence on the stability of grain boundary phases, even at small inclinations. Furthermore, some defects are not able to effect large inclinations. At that point, defective asymmetric GB phases compete with grain boundaries faceting into the adjacent symmetric GB phases.

cond-mat.mtrl-sci↗

arXiv2025

Faceting transition in aluminum as a grain boundary phase transition

Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive the faceting. This picture is complicated by faceting/defaceting transitions where the free energy difference between the two states depends on the temperature. Such transitions have been observed and modeled before, but their exact nature was not fully understood. Here, we use atomistic computer simulations to show that a well known faceting transition in $Σ3$ [111] tilt grain boundaries in Al is in fact a grain boundary phase transition (also called complexion transition). This means that the faceted and defaceted boundaries are associated with different atomic structures, which have different thermodynamic stability ranges. At low temperatures, the grain boundary phase associated with faceting is stable, while at high temperatures the flat grain boundary phase is stable. We also report on our thorough tests of Al interatomic potentials for this purpose, which include comparisons to density-functional theory calculations. Our chosen potential performs well for our grain boundaries. As a consequence we were able to obtain results that align with previous experimental results.

cond-mat.mtrl-sci↗

arXiv2024

High Strain Rate Compressive Deformation Behavior of Nickel Microparticles

Understanding the mechanical properties of metals at extreme conditions is essential for the advancement of miniaturized technologies. As dimensions decrease, materials will experience higher strain rates at the same applied velocities. Moreover, the interplay effects of strain rates and temperatures are often overlooked and could have critical effects in applications. In this study, for the first time, the rate-dependent and temperature-dependent mechanical response of nickel microparticles have been investigated. The microparticles were obtained by solid-state dewetting of nickel thin films deposited on c-sapphire. They exhibit self-similar shapes with identical sets of planes, facilitating straightforward comparison between particles. This research represents the first in-depth analysis of the mechanical properties of nickel single crystal dewetted microparticles across six orders of magnitude at room temperature and three orders of magnitude at 128 K. Molecular dynamic simulations (MD) were conducted in parallel on particles with the same faceting. In this work, the gap between experiments and simulations has been reduced to over one order of magnitude in size and 3 orders of magnitude in the strain rates. The thermal activation parameter analysis and MD simulations were employed to ascertain whether homogeneous or heterogeneous dislocation nucleation was the dominant mechanism controlling deformation in the particles.

cond-mat.mtrl-sci↗

arXiv2024

Topological grain boundary segregation transitions

Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions at GBs offering novel pathways to design interfaces. However, an understanding of their intrinsic atomistic nature is missing. Here, we combine atomic resolution electron microscopy atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units (cages) that form robust building blocks of distinct GB phases. Due to their five-fold symmetry, the Fe cages cluster and assemble into hierarchical GB phases characterised by a different number and arrangement of the constituent icosahedral units. Our advanced GB structure prediction algorithms and atomistic simulations validate the stability of these observed phases and the high excess of Fe at the GB that is accommodated by the phase transitions.

cond-mat.mtrl-sci↗

arXiv2024

Effect of the atomic structure of complexions on the active disconnection mode during shear-coupled grain boundary motion

The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects, called disconnections, which couple to externally applied shear stresses. While this has been studied in detail in recent years, the active disconnection mode was typically associated with specific macroscopic grain boundary parameters. We know, however, that varying microscopic degrees of freedom can lead to different atomic structures without changing the macroscopic parameters. These structures can transition into each other and are called complexions. Here, we investigate $[11\overline{1}]$ symmetric tilt boundaries in fcc metals, where two complexions -- dubbed domino and pearl -- were observed before. We compare these two complexions for two different misorientations: In $\Sigma19$b $[11\overline{1}]$ $(178)$ boundaries, both complexions exhibit the same disconnection mode. The critical stress for nucleation and propagation of disconnections is nevertheless different for domino and pearl. At low temperatures, the Peierls-like barrier for disconnection propagation dominates, while at higher temperatures the nucleation is the limiting factor. For $Σ$7 $[11\overline{1}]$ $(145)$ boundaries, we observed a larger difference. The domino and pearl complexions migrate in different directions under the same boundary conditions. While both migration directions are possible crystallographically, an analysis of the complexions' structural motifs and the disconnection core structures reveals that the choice of disconnection mode and therefore migration direction is directly due to the atomic structure of the grain boundary.

cond-mat.mtrl-sci↗

arXiv2024

Effect of the atomic structure of complexions on the active disconnection mode during shear-coupled grain boundary motion

cond-mat.mtrl-sci↗

arXiv2024

Stable nanofacets in [111] tilt grain boundaries of face-centered cubic metals

Grain boundaries can dissociate into facets if that reduces their excess energy. This, however, introduces line defects at the facet junctions, which present a driving force to grow the facets in order to reduce the total number of junctions and thus the system's energy. Often, micrometer-sized facet lengths are observed and facet growth only arrests for kinetic reasons. So far, energetically stable, finite-sized facets have not been observed, even though theoretical stability conditions have already been proposed. Here, we show a case where nanometer-sized facets are indeed stable compared to longer facets in [111] tilt grain boundaries in Cu by atomistic simulation and transmission electron microscopy. The facet junctions lack a Burgers vector component, which is unusual, but which removes the main energy cost of facet junctions. Only attractive interactions via line forces remain, which result from a discontinuity of grain boundary excess stress at the junction. Atomistic simulations predict that the same phenomenon also occurs in at least Al and Ag.

cond-mat.mtrl-sci↗

arXiv2023

Roughness evolution induced by third-body wear

Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently-flat surfaces is revealed. Roughness in natural surfaces has been reported to conform to self-affine statistics in a wide variety of settings (ranging from earthquake physics to micro-electro-mechanical devices), meaning that the height profile can be described using a spectrum where the amplitude is proportional to its wavelength raised to a constant power, which is related to a statistical parameter named Hurst exponent. We analyze the roughness evolution in atomistic surfaces during molecular dynamics simulations of wear. Both pairs of initially-flat and initially-rough surfaces in contact are worn by a third body formed by particles trapped between them during relative sliding. During the first sliding stages, the particles trapped between the first bodies scratch the surfaces. Once the former become coated with atoms from the latter, the wear process slows down and becomes "adhesive-like". The initial particle sizes are consistent with the minimum size to be expected for the debris, but tend to grow by material removal from the surfaces and to agglomerate. We show that, for the particular configurations under consideration, the surface roughness seems to converge to a steady state characterized by Hurst exponent close to 0.8, independently of the initial conditions.

cond-mat.mtrl-sci↗

arXiv2023

Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries

Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary structures can occur. Meanwhile, theories to treat them thermodynamically as grain boundary phases have been developed. Whereas atomic structures were identified at particular grain boundaries for particular materials, it remains an open question if these structures and their thermodynamic excess properties are material specific or generalizable to, e.g., all fcc metals. In order to elucidate that question, we use atomistic simulations with classical interatomic potentials to investigate a range of high-angle [111] symmetric tilt grain boundaries in Ni, Cu, Pd, Ag, Au, Al, and Pb. We could indeed find two families of grain boundary phases in all of the investigated grain boundaries, which cover most of the standard fcc materials. Where possible, we compared the atomic structures to atomic-resolution electron microscopy images and found that the structures match. This poses the question if the grain boundary phases are simply the result of sphere-packing geometry or if material-specific bonding physics play a role. We tested this using simple model pair potentials and found that medium-ranged interactions are required to reproduce the atomic structures, while the more realistic material models mostly affect the grain boundary (free) energy. In addition to the structural investigation, we also report the thermodynamic excess properties of the grain boundaries, explore how they influence the thermodynamic stability of the grain boundary phases, and detail the commonalities and differences between the materials.

cond-mat.mtrl-sci↗

arXiv2023

Breakdown of Reye's theory in nanoscale wear

Building on an analogy to ductile fracture mechanics, we quantify the size of debris particles created during adhesive wear. Earlier work suggested a linear relation between tangential work and wear debris volume, assuming that the debris size is proportional to the micro contact size multiplied by the junction shear strength. However, the present study reveals deviations from linearity. These deviations can be rationalized with fracture mechanics and imply that less work is necessary to generate debris than what was assumed. Here, we postulate that the work needed to detach a wear particle is made of the surface energy expended to create new fracture surfaces, and also of plastic work within a fracture process zone of a given width around the cracks. Our theoretical model, validated by molecular dynamics simulations, reveals a super-linear scaling relation between debris volume ($V_d$) and tangential work ($W_t$): $V_d \sim W_t^{3/2}$ in 3D and $V_d \sim W_t^{2}$ in 2D. This study provides a theoretical foundation to estimate the statistical distribution of sizes of fine particles emitted due to adhesive wear processes.

cond-mat.mtrl-sci↗

arXiv2022

Atomic resolution observations of silver segregation in a [111] tilt grain boundary in copper

Alloying a material and hence segregating solutes to grain boundaries is one way to tailor a material to the demands of its application. Direct observation of solute segregation is necessary to understand how the interfacial properties are altered. In this study, we investigate the atomic structure of a high angle grain boundary both in pure copper and upon silver segregation by aberration-corrected scanning transmission electron microscopy and spectroscopy. We further correlate the experiments to atomistic simulations to quantify the local solute excess and its impact on grain boundary properties. We observe that the grain boundary structure remains intact upon silver segregation and up to five different positions within a structural unit serve as segregation sites. By combining the atomic resolution observation with atomistic modelling, we are able to quantify the local silver concentration and elucidate the underlying segregation mechanism.

cond-mat.mtrl-sci↗

arXiv2022

Effect of wear particles and roughness on nanoscale friction

Frictional contacts lead to the formation of a surface layer called the third body, consisting of wear particles and structures resulting from their agglomerates. Its behavior and properties at the nanoscale control the macroscopic tribological performance. It is known that wear particles and surface topography evolve with time and mutually influence one another. However, the formation of the mature third body is largely uncharted territory and the properties of its early stages are unknown. Here we show how a third body initially consisting of particles acting as roller bearings transitions into a shear-band-like state by forming adhesive bridges between the particles. Using large-scale atomistic simulations on a brittle model material, we find that this transition is controlled by the growth and increasing disorganization of the particles with increasing sliding distance. Sliding resistance and wear rate are at first controlled by the surface roughness, but upon agglomeration wear stagnates and friction becomes solely dependent on the real contact area in accordance with the plasticity theory of contact by Bowden and Tabor.

cond-mat.mtrl-sci↗

arXiv2021

Dual phase patterning during a congruent grain boundary phase transition in elemental copper

The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale patterning of a grain boundary by two alternating grain boundary phases with distinct atomic structures in elemental copper by atomic resolution imaging. The same grain boundary phases are found by grain boundary structure search indicating a first-order transformation. Finite temperature atomistic simulations reveal a congruent, diffusionless transition between these phases under ambient pressure. The patterning of the grain boundary at room temperature is dominated by the grain boundary phase junctions separating the phase segments. Our analysis suggests that the reduced mobility of the phase junctions at low temperatures kinetically limits the transformation, but repulsive elastic interactions between them and disconnections could additionally stabilize the pattern formation.

cond-mat.mtrl-sci↗

arXiv2021

Understanding grain boundary electrical resistivity in Cu: the effect of boundary structure

Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship with resistivity is poorly understood. Here, we perform a systematic study on the resistivity and structure relationship in Cu tilt GBs, employing high resolution in-situ electrical measurements coupled with atomic structure analysis of the GBs. Excess volume and energies of selected GBs are calculated using molecular dynamics simulations. We find a consistent relation between the coincidence site lattice (CSL) type of the GB and its resistivity. The most resistive GBs are high range of low-angle GBs (misorientation 14 to 18 degrees) with twice the resistivity of high angle tilt GBs, due to the high dislocation density and corresponding strain fields. Regarding the atomistic structure, GB resistivity approximately correlates with the GB excess volume. Moreover, we show that GB curvature increases resistivity by about 80%, while phase variations and defects within the same CSL type do not considerably change it.

cond-mat.mtrl-sci↗

arXiv2021

A parameter-free mechanistic model of the adhesive wear process of rough surfaces in sliding contact

In order to develop predictive wear laws, relevant material parameters and their influence on the wear rate need to be identified. Despite decades of research, there is no agreement on the mathematical form of wear equations and even the simplest models, such as Archard's, contain unpredictable fit parameters. Here, we propose a simple model for adhesive wear in dry sliding conditions that contains no fit parameters and is only based on material properties and surface parameters. The model connects elastoplastic contact solutions with the insight that volume detachment from sliding surfaces occurs in the form of wear particles, the minimum size of which can be estimated. A novelty of the model is the explicit tracking of the sliding process, which allows us to meaningfully connect particle emission rates and sizes to the macroscopic wear rate. The results are qualitatively promising, but we identify the necessity for more controlled wear experiments and the parameters needed from such work in order to fully verify and improve our model.

physics.app-ph↗

arXiv2020

The role of interfacial adhesion on minimum wear particle size and roughness evolution

Adhesion between two bodies is a key parameter in wear processes. At the macroscale, strong adhesive bonds are known to lead to high wear rates, as observed in clean metal-on-metal contact. Reducing the strength of the interfacial adhesion is then desirable, and techniques such as lubrication and surface passivation are employed to this end. Still, little is known about the influence of adhesion on the microscopic processes of wear. In particular, the effects of interfacial adhesion on the wear particle size and on the surface roughness evolution are not clear, and are therefore addressed here by means of molecular dynamics simulations. We show that, at short timescales, the surface morphology and not the interfacial adhesion strength dictates the minimum size of wear particles. However, at longer timescales, adhesion alters the particle motion and thus the wear rate and the surface morphology.

cond-mat.soft↗