arXiv subjects

Gerhard Dehm

Publications and source records attributed to Gerhard Dehm.

At least 19 recordsLinked to original sources

arXiv2026

Zonal dislocations in Laves phases: A coupled synchro-shear slip mechanism

Synchro-shear is the primary plastic deformation mechanism in Laves phases at elevated temperatures, mediated by synchro-Shockley partial dislocations-zonal dislocations that proceed via localized events such as kink-pair nucleation and propagation. Using atomistic simulations, we identified a novel slip mechanism in Laves phases, namely coupled synchro-shear slip, involving the synchronized glide of two synchro-Shockley partial dislocations on adjacent slip planes, leading to the formation of extrinsic stacking faults. High-resolution scanning transmission electron microscopy revealed the extended core structures consistent with coupled synchro-Shockley partial dislocations bounded by extrinsic stacking faults in C15 NbCr2 and their involvement in twinning. These results highlight the critical role of coupled synchro-shear slip in enabling phase transformations between Laves polytypes and in governing twinning behavior, providing new atomistic insight into the kinetic nature of plasticity in topologically close-packed intermetallic phases.

cond-mat.mtrl-sci↗

arXiv2026

Resolving room temperature microscale fracture and plasticity of iron oxides along the cascade of iron ore reduction via nanoindentation and microcantilever bending

Understanding the fundamental mechanical behaviour of iron oxide phases is essential for controlling attrition and fracture during iron ore reduction process, particularly in hydrogen-based direct reduction systems. This study investigates the room temperature plasticity and fracture behaviour of single-crystal hematite, magnetite, and Wustite using nanoindentation and micro-cantilever fracture testing. Hematite exhibited the highest hardness, H and elastic modulus, E (H=18.5 GPa, E=281 GPa), followed by magnetite (H=8.7 GPa, E=165 GPa) and Wustite (H=7.5 GPa, E=145 GPa), reflecting differences in slip activity along the iron oxide reduction sequence. Furthermore, fracture toughness was measured using notched microcantilevers for all three iron oxide phases, aligned along low index and high index crystallographic planes, respectively. For the low index-oriented case hematite showed increased fracture toughness owing to crack deviation and faceting while magnetite and Wustite exhibited single plane cleavage fracture. Distinct changes in the deformation behavior in terms of plasticity and cracking of the three iron oxides were evident from both methods. Further investigation of a magnetite-gangue interface, particularly relevant to low-concentration ores, revealed significantly reduced fracture toughness compared to the magnetite phase. Overall, these results provide a comprehensive set of mechanical properties of iron oxides with potential application in material models for predicting fracture and attrition during hydrogen-based direct reduction.

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arXiv2026

Revealing the Atomic-Scale Structure of the Copper Sulfuric Acid Interface

Corrosion originates from atomistic reactions occurring at dynamic solid liquid interfaces however, direct experimental observation of these reactions has remained elusive due to the inability to preserve transient interfacial states during characterization. To refine corrosion models, advanced techniques capable of analyzing corrosion interfaces at the atomic scale are essential. Recent advancements in cryogenic atom probe tomography (cryoAPT) enabled 3D nanoscale analysis of frozen liquid metal interfaces. However, challenges remain in sample preparation for cryoAPT on metals undergoing corrosion. This study introduces a microcorrosion cell fabricated using localized electrodeposition in liquid (LEL), enabling atomic scale capture of liquid metal reactions by integrating picoliterscale electrolytes encapsulated within sealed metallic microvessels, subsequently analyzed using cryoAPT.This approach enables 3D, nanoscale mapping of corrosion reactions with simultaneous spatial, chemical, and temporal resolution. As a model system, copper exposed to aerated dilute sulphuric acid reveals temperature and time dependent interfacial evolution, including nanoscale clustering of copper sulphate species, enhanced ion pairing at elevated temperature, and the emergence of transient carbon based interfacial complexes inaccessible to conventional characterization methods.Beyond copper corrosion, the presented microcorrosion cell architecture establishes a strategy for interrogating confined electrochemical and degradation processes across a wide range of material liquid systems, using a combination of microfabrication and cryoAPT.

cond-mat.mtrl-sci↗

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.

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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.

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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 $\Sigma$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.

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arXiv2025

Self-supported bulk MXene electrodes for electrochemical hydrogen applications

MXenes are promising candidates for electrochemical applications due to their high conductivity, tunable surface chemistry, and catalytic potential. However, their use in bulk electrode form remains unexplored despite advantages such as higher current density and improved mechanical integrity. Herein, we present a methodology for the fabrication of self-supported vdW solid Ti3C2Tz MXene electrodes, produced by cold compaction followed by vacuum heat treatment at 600 {\deg}C, which effectively removes interlayer confined water and stabilizes the bulk 3D structure. The resulting binder-free electrodes exhibit enhanced mechanical robustness along with structural and chemical stability in various electrolytes. The MXene electrodes demonstrate adequate HER activity while maintaining electrochemical stability over time, with minimal oxidation or changes in termination surface chemistry. This approach is scalable and cost-effective, overcoming limitations of nanoscale MXene architectures in electrochemical environments and offering a practical pathway toward MXene-based materials for sustainable hydrogen energy technologies.

cond-mat.mtrl-sci↗

arXiv2025

Vacuum Dealloyed Brass as Li-Metal Battery Current Collector: Effect of Zinc and Porosity

"Anode-free" lithium-metal batteries promise significantly higher energy density than conventional graphite-based lithium-ion batteries; however, lithium dendrite growth can lead to internal short circuits with associated safety risks. While porous current collectors can suppress dendrite growth, optimal porosity and composition remain unknown. Here, we show that the temperature during vapor phase dealloying (VPD) of alpha-brass (Cu63Zn37) controls the surface Zn concentration, decreasing from 8 percent to below 1 percent from 500 to 800 degrees C. The surface composition is controlled by the temperature-dependent diffusion. A battery cell maintains greater than 90 percent Coulombic efficiency (CE) over 100 cycles when the Zn content is the lowest, whereas the higher-Zn samples degraded to approximately 70 percent CE. The difference in surface composition has hence dramatic effects on battery performance, and our results demonstrate how precise compositional control enables stable lithium-metal battery operation, establishing about 1 atomic percent surface Zn as optimal for preventing capacity fading and uniform lithium plating, while establishing predictive relationships between processing temperature and surface composition. This work provides design rules for multifunctional current collectors and demonstrates scalable VPD production for next-generation batteries.

cond-mat.mtrl-sci↗

arXiv2025

Filling a gap in materials mechanics: Nanoindentation at high constant strain rates upto $10^5 s^{-1}$

A central focus in high strain rate research is understanding the dynamic behavior of materials at strain rates where a strength upturn is observed. While strength upturns at strain rates of $10^3$ to $10^4~\mathrm{s}^{-1}$ have been widely reported in the literature, their occurrence in certain materials remains controversial, and the underlying physics driving this phenomenon is not yet fully understood. Current mechanical testing methods are limited, as no single technique spans the full strain rate range of $10^1$ to $10^5~\mathrm{s}^{-1}$ where this phenomenon is expected, and a unified technique would enable consistent post-deformation characterization with minimal error. To address this, we developed a customized piezoelectric in situ nanomechanical test setup, enabling constant indentation strain rates up to $10^5~\mathrm{s}^{-1}$ for the first time. Using this system, we examined rate-dependent hardness in single-crystalline molybdenum, nanocrystalline nickel, and amorphous fused silica over strain rates from $10^1$ to $10^5~\mathrm{s}^{-1}$, remarkably revealing a hardness upturn in all three materials. Further, post-deformation analysis of single-crystalline molybdenum revealed that the hardness upturn was primarily driven by increased dislocation density, with phonon drag -- traditionally considered a dominant contributor -- playing a minimal role.

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arXiv2024

Microscale deformation of intermetallic-Mg interface under shear loading

While intermetallic (IM)-metal interfaces in metallic alloys are critical for tuning mechanical properties, they can also act as failure sites, underscoring the importance of determining their strength. This study reports on a novel microshear geometry, and demonstrates its applicability for testing the strength and deformation behavior of IM-metal interfaces in Mg-Al-Ca alloys, a key material for light weight automotive applications. The shear tests are applied to a model bi-layered system grown by magnetron sputtering, comprising of a CaMg2 film deposited onto a Mg layer. A parametric study was performed using finite element modeling to optimize the specimen dimensions. Subsequently, in situ microshear tests conducted inside a scanning electron microscope revealed an interface shear strength of ~136 MPa, and provided insights into the stages of deformation progression. Post mortem examination of the sheared interface revealed an irregular surface indicating ductile deformation at room temperature.

cond-mat.mtrl-sci↗

arXiv2024

Secondary Grain Boundary Dislocations Alter Segregation Energy Spectra

Grain boundaries (GBs) trigger structure-specific chemical segregation of solute atoms. According to the three-dimensional (3D) topology of grains, GBs - although defined as planar defects - cannot be free of curvature. This implies formation of topologically-necessary arrays of secondary GB dislocations. We report here that these pattern-forming secondary GB dislocations can have an additional and, in some cases, even a much stronger effect on GB segregation than defect-free GBs. Using nanoscale correlative tomography combining crystallography and chemical analysis, we quantified the relationship between secondary GB dislocations and their segregation energy spectra for a model Fe-W alloy. This discovery unlocks new design opportunities for advanced materials, leveraging the additional degrees of freedom provided by topologically-necessary secondary GB dislocations to modulate segregation.

cond-mat.mtrl-sci↗

arXiv2024

Microstructural features and hydrogen diffusion in bcc FeCr alloys: a comparison between the Kelvin probe- and nanohardness based- methods

Hydrogen embrittlement can result in a sudden failure in metallic materials, which is particularly harmful in industrially relevant alloys, such as steels. A more comprehensive understanding of hydrogen interactions with microstructural features is critical for preventing hydrogen-induced damage and promoting a hydrogen-based environment-benign economy. We use the Kelvin probe-based potentiometric hydrogen electrode method and thermal desorption spectroscopy to investigate hydrogen interactions with different hydrogen traps in ferritic FeCr alloys with different chromium contents, dislocation densities, and grain sizes. In addition, we confirm the validity of a novel nanohardness-based diffusion coefficient approach by performing in situ nanoindentation testing. Simultaneous acquisition of the dynamic time-resolved mechanical response of FeCr alloys to hydrogen and the hydrogen diffusivities in these alloys is possible during continuous hydrogen supply. Dislocations, grain boundaries and Cr atoms induce reversible hydrogen trapping sites in these ferritic alloys, leading to the reduction of the hydrogen diffusion coefficients and the increase of the absorbed hydrogen.

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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

Thermal modification of ZrCu metallic glass nanolaminates: Structure and mechanical properties

The effects of thermal treatments on metallic glass nanolaminates (NLs), with a composition of Zr$_{24}$Cu$_{76}$ and Zr$_{61}$Cu$_{39}$ and a bilayer period of 50 nm, were explored to control their mechanical properties through annealing-induced atomic structure modifications, structural relaxation, and partial crystallisation. Annealing treatments up to 330 {\deg}C ($T$ < $T_g$, the glass transition temperature) maintain the amorphous structure of the NLs, while inducing atomic structural relaxation, densification, and free volume annihilation, reducing the formation of corrugations on fracture surfaces. Atom probe tomography measurements reveal that annealing at 330 {\deg}C for 60 mins also causes intermixing between layers, altering their compositions to Zr$_{44}$Cu$_{56}$ and Zr$_{55}$Cu$_{45}$ with increased mixing enthalpy. Moreover, the NLs exhibit superior thermal stability against crystallisation compared to their monolithic counterparts, remaining amorphous up to 420 {\deg}C, while the monolithic Zr$_{24}$Cu$_{76}$ and Zr$_{61}$Cu$_{39}$ films are crystalline at 390 {\deg}C, as a result of chemical interdiffusion and the heterogeneous NL structure of delaying the onset of crystallisation. Annealing treatments $T$ > $T_g$ ($\sim$420 {\deg}C) induce partial crystallisation, forming Cu-Zr-based intermetallic and Zr-oxide phases, whereas annealing $T$ < $T_g$ (330 {\deg}C) retains a visible layer structure. Nanoindentation analyses show a progressive increase in elastic modulus and hardness for higher annealing temperatures as a result of structural relaxation and likely nanocrystal formation, with a maximum hardness equal to 7.6 $\pm$ 0.2 GPa obtained after heat treatment at 420 {\deg}C for 60 mins and exceeding the rule-of-mixtures. These results highlight the potential of thermal treatments to tailor the structural, mechanical and thermal properties of metallic glass NLs.

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 $\Sigma$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

Nanoscale brittle-to-ductile transition of the C15 CaAl$_2$ Laves phase

The influence of temperature on the deformation behaviour of the C15 CaAl$_2$ Laves phase, a key constituent for enhancing the mechanical properties of Mg alloys up to service temperatures of 200 {\deg}C, remains largely unexplored. This study presents, for the first time, the nanoscale brittle-to-ductile transition (BDT) of this intermetallic phase through in situ testing including nanoindentation, scratch testing, and micropillar splitting conducted at elevated temperatures. By correlating observations from these techniques, changes in deformation of CaAl$_2$ were identified in relation to temperature. High-temperature nanoindentation quantitatively determined the temperature range for the BDT, and revealed that CaAl$_2$ undergoes a BDT at ~0.55T$_m$, exhibiting an intermediate region of microplasticity. A noticeable decrease in nanoindentation hardness was observed at ~450-500 {\deg}C, accompanied by an increase in residual indent size, while indentation cracking was not observed above 300 {\deg}C. Results from high-temperature micropillar splitting revealed cracking and brittle pillar splitting up to 300 {\deg}C, with an increase in apparent fracture toughness from 0.9 $\pm$ 0.1 MPa$\cdot\sqrt m$ to 2.8 $\pm$ 0.3 MPa$\cdot\sqrt m$, and subsequent crack-free plastic deformation from 400 {\deg}C. Transmission electron microscopy analysis of the deformed material from nanoindentation revealed that the BDT of CaAl$_2$ may be attributed to enhanced dislocation plasticity with increasing temperature.

cond-mat.mtrl-sci↗

arXiv2024

Fracture of the $C$15 CaAl$_2$ Laves phase at small length-scales

The cubic $C$15 CaAl$_2$ Laves phase is a crucial brittle intermetallic precipitate in Mg-Al-Ca alloys. Although knowledge of the mechanical properties of coexisting phases is essential for improved alloy design, the fracture toughness is not yet studied experimentally due to the need for miniaturised testing. Here, micropillar splitting and microcantilever bending are used to experimentally determine the toughness of CaAl$_2$. It is found that the toughness value of ~1 $MPa\cdot\sqrt m$ from pillar splitting is largely insensitive to sample heat treatment, ion beam used for fabrication, micropillar diameter, and surface orientation. From nanoindentation supported by electron channelling contrast imaging and backscatter diffraction, fracture is observed to take place mostly on {011} planes. Atomistic fracture simulations on a model $C$15 Laves phase showed that the preference of {011} cleavage planes over the more energetically favourable {111} is due to lattice trapping and kinetics controlling fracture. Using rectangular microcantilever bending tests where the notch plane was misoriented to the closest possible {112} cleavage plane by ~8{\deg}, and the closest {001}, {011} and {111} plane by >20{\deg}, a toughness of ca. 2 $MPa\cdot\sqrt m$ was determined along with the electron microscopy observation of significant deviations of the crack path, demonstrating that preferential crystallographic cleavage planes determine the toughness in this material. Further investigation using pentagonal microcantilevers with precise alignment of the notch with the cleavage planes revealed similar fracture toughness values for different low-index planes. The results presented here are the first detailed experimental study of fracture toughness of the $C$15 CaAl$_2$ Laves phase, and can be understood in terms of crack plane and crack front dependent fracture toughness.

cond-mat.mtrl-sci↗

arXiv2024

Roadmap on Data-Centric Materials Science

Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of Artificial Intelligence (AI) and its subset Machine Learning (ML), has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research.

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