arXiv subjects

Felix Hofmann

Publications and source records attributed to Felix Hofmann.

At least 19 recordsLinked to original sources

arXiv2026

The interplay between thermomigration and stress-driven hydrogen transport in metals

Thermomigration is the driving force for hydrogen transport due to a temperature gradient. It can compete with hydrogen transport induced by stress gradients. While stress-driven hydrogen migration is well established, thermomigration remains comparatively underexplored, largely due to limited mechanistic understanding and a scarcity of experimental data. In this work, we develop a thermodynamically consistent framework for hydrogen transport, incorporating a mechanistic model for thermomigration. This is implemented within a finite element framework using an effective chemical potential. Using case studies of iron and nickel heat exchangers and zirconium alloy nuclear fuel cladding, we quantify the competing and synergistic effects of thermomigration and stress-driven transport. We show that thermomigration often dominates hydrogen redistribution in heat-carrying components, even in the presence of significant thermal incompatibility stresses. However, stress-driven transport is shown to become decisive near sharp stress concentrators. A graphical method is introduced to rapidly identify the dominant transport mechanism without requiring fully coupled simulations. The results provide practical guidance for assessing hydrogen redistribution and embrittlement risk in heat-carrying structural components.

cond-mat.mtrl-sci↗

arXiv2026

Quantitative 3D imaging of highly distorted micro-crystals using Bragg ptychography

Bragg coherent diffraction imaging (BCDI) fails to reliably retrieve phases in micro-crystals exhibiting strong strain inhomogeneities, which restricts its applicability. Here we show that three-dimensional Bragg ptychography (3DBP) overcomes this limitation by enabling stable inversion for large lattice distortions. Using a combination of experimental measurements and numerical tests, we compare the performance limits of the two approaches and demonstrate that 3DBP tolerates lattice distortions more than six times larger than BCDI. We also establish the sensitivity of both methods on a weakly distorted crystal, for which 3DBP yields smoother amplitude and phase fields with reduced short-length-scale artifacts. 3DBP thus provides a reliable route for imaging micro-crystals with large lattice distortions, expanding the scope of coherent X-ray Bragg microscopy to strongly deformed systems.

physics.optics↗

arXiv2026

Corrosion Evolution of T91 Steel in Static Lead-Bismuth Eutectic Under an Oxidising Environment

Understanding corrosion in liquid metal-cooled nuclear systems is essential in order be able to control it. While much literature exists detailing corrosion rates and mechanisms of structural materials in liquid metals, much still remains to be discovered in new regimes of temperature, chemistry, and impurity content. We focus on a less-studied set of conditions, specifically to investigate how liquid lead-bismuth eutectic (LBE) corrodes ferritic/martensitic steels under high-temperature oxidizing conditions. We find that the evolution of corrosion is determined by the formation of protection layer on the surface. The area without effective protection layer experiences oxidation along martensite grain boundaries, transitioning from intergranular attack to broader area corrosion as it progresses. The area a stable, coherent oxide scale will slow the corrosion process and then is oxidized along pre-austenite grain boundaries. Both chromium and oxygen diffusion play vital roles in this process. Most surprisingly, a layer of iron enriched body-centred cubic phase forms on the surface of LBE-corroded T91, contradicting previous studies, which reported only oxide-based surface layers.

cond-mat.mtrl-sci↗

arXiv2025

Energy evolution in nanocrystalline iron driven by collision cascades

Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate collision cascades in nanocrystalline iron and compare these to collision cascades in initially defect free single crystals. We create nanocrystalline samples via Voronoi tessellation of initially randomly placed grain seeds and via severe plastic shearing. An irradiation induced annealing is observed whereby after ~ 2 displacements per atom (dpa), irradiation drives all simulation cells to a single crystalline state. Irradiation-induced defects that distort the lattice generate elastic strain, so we use excess potential energy as a measure of defect content. At low doses, the Voronoi samples feature a few large, low energy grains, whereas the sheared samples show many small, high energy grains due to the high defect and grain boundary content caused by severe deformation. As dose increases beyond 1 dpa however, all nanocrystalline samples converge to a similar behaviour. Excess potential energy mirrors this trend, plateauing above ~ 4 dpa. We hypothesise that the initially pristine cells will also reach a similar plateau after 5 dpa, which is seemingly confirmed by running a single instance of each cell type to 10 dpa. A model is developed to explain the energy evolution.

cond-mat.mtrl-sci↗

arXiv2025

An empirical potential to simulate helium and hydrogen in highly irradiated tungsten

Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics simulations. The focus of this study is to develop a fast EAM potential for the interactions among the three elements (W, H, and He), fitted to accurately reproduce both the ab initio formation energies and relaxation volumes of small defect clusters containing light gases within tungsten. The potential enables the study of tungsten under irradiation and in the presence of light gases. To demonstrate the utility of the potential, we construct a thermodynamically motivated model for predicting the energetics of light-gas-filled voids. The model is then validated through molecular dynamics simulations with our new potential.

cond-mat.mtrl-sci↗

arXiv2025

A Thermodynamic Model for Thermomigration in Metals

We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through validation against published experimental data, our results demonstrate that an electron-wind effect plays a significant role, particularly for materials in which the thermomigration direction matches the heat flux. These findings provide new insights into the factors that affect the localisation of solutes in metals. Moreover, our results indicate that atomistic models may be inadequate for detailed thermomigration studies due to the omission of electronic effects.

cond-mat.stat-mech↗

arXiv2025

Atomistic and experimental study of microstructural evolution in nanocrystalline iron subjected to irradiation

Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in nanocrystalline iron and compare the damage evolution to that observed in initially perfect, single crystalline iron. The nanocrystalline material is generated either by Voronoi tessellation or severe plastic shearing. Upon irradiation, the grains in nanocrystalline simulations coarsen, with all ultimately becoming single crystalline above 2 dpa. Above a damage dose of 1 dpa, nanocrystalline cells show a lower dislocation density and lower lattice swelling than their initially pristine counterparts. Experimental X-ray diffraction data is collected on nanocrystalline iron samples subjected to self-ion irradiation. Line profile analysis data agrees with the trends observed in the atomistic simulations, revealing the presence of an irradiation induced annealing process, with a clear reduction in micro-strain with increasing dose. We attempt to determine why some grains in our atomistic simulations grow, while others shrink, by creating a Toy Model that simulates volume exchange between grains based on different hypothesised exchange mechanisms. This suggests that irradiation-induced grain growth is consistent with random growth.

cond-mat.mtrl-sci↗

arXiv2025

The link between Microstructural Heterogeneity, Diffusivity, and Hydrogen Embrittlement

Green hydrogen is likely to play a major role in decarbonising the aviation industry. It is crucial to understand the effects of microstructure on hydrogen redistribution, which may be implicated in the embrittlement of candidate fuel system metals. We have developed a stochastic multiscale finite element modelling framework that integrates micromechanical and hydrogen transport models, such that the dominant microstructural effects can be efficiently accounted for at millimetre length scales. Our results show that microstructure has a significant effect on hydrogen localisation in elastically anisotropic materials, which exhibit an interesting interplay between microstructure and millimetre-scale hydrogen redistribution at various loading rates. Considering 316L stainless steel and nickel, a direct comparison of model predictions against experimental hydrogen embrittlement data reveals that the reported sensitivity to loading rate is strongly linked with rate-dependent grain scale diffusion. These findings highlight the need to incorporate microstructural characteristics in the design of hydrogen resistant materials.

cond-mat.mtrl-sci↗

arXiv2025

Direct Imaging of Hydrogen-Driven Dislocation and Strain Field Evolution in a Stainless Steel Grain

Hydrogen embrittlement (HE) poses a significant challenge to the durability of materials used in hydrogen production and utilization. Disentangling the competing nanoscale mechanisms driving HE often relies on simulations and electron-transparent sample techniques, limiting experimental insights into hydrogen-induced dislocation behavior in bulk materials. This study employs in situ Bragg coherent X-ray diffraction imaging to track three-dimensional dislocation and strain field evolution during hydrogen charging in a bulk grain of austenitic 316 stainless steel. Tracking a single dislocation reveals hydrogen-enhanced mobility and relaxation, consistent with dislocation dynamics simulations. Subsequent observations reveal dislocation unpinning and climb processes, likely driven by osmotic forces. Additionally, nanoscale strain analysis around the dislocation core directly measures hydrogen-induced elastic shielding. These findings experimentally validate theoretical predictions and offer mechanistic insights into hydrogen-driven dislocation behavior. The quantified nanoscale phenomena serve as critical inputs for multiscale modeling frameworks to predict bulk material responses and accelerate the development of HE-resistant alloys.

cond-mat.mtrl-sci↗

arXiv2024

A comparison of combined p-value functions for meta-analysis

P-value functions are modern statistical tools that unify effect estimation and hypothesis testing and can provide alternative point and interval estimates compared to standard meta-analysis methods, using any of the many $p$-value combination procedures available (Xie et al., 2011, JASA). We provide a systematic comparison of different combination procedures, both from a theoretical perspective and through simulation. We show that many prominent p-value combination methods (e.g. Fisher's method) are not invariant to the orientation of the underlying one-sided p-values. Only Edgington's method, a lesser-known combination method based on the sum of $p$-values, is orientation-invariant and still provides confidence intervals not restricted to be symmetric around the point estimate. Adjustments for heterogeneity can also be made and results from a simulation study indicate that Edgington's method can compete with more standard meta-analytic methods.

stat.ME↗

arXiv2023

Single-exposure elemental differentiation and texture-sensitive phase-retrieval imaging with a neutron counting micro-channel plate detector

Micro-channel plate (MCP) detectors, when used at pulsed-neutron-source instruments, offer the possibility of high spatial resolution and high contrast imaging with pixel-level spectroscopic information. Here we demonstrate the possibility of multimodal analysis including total neutron cross-section spectra measurements, quantitative material differentiation imaging and texture-sensitive in-line phase imaging, from a single exposure using an MCP detector. This multimodal approach operates in full-field imaging mode, with the neutron transmission spectra acquired at each individual detector pixel. Due to the polychromatic nature of the beam and spectroscopic resolving capability of the detector, no energy scanning is required. Good agreement with the library reference data is demonstrated for neutron cross-section spectra measurements. Two different images corresponding to two selected energy bandwidths are used for elemental differentiation imaging. Moreover, the presence of changes in texture, i.e., preferred grain orientation, in the sample is identified from our phase-retrieval imaging results.

cond-mat.mtrl-sci↗

arXiv2023

Deformation Localisation in Ion-Irradiated FeCr

Irradiation-induced ductility loss is a major concern facing structural steels in next-generation nuclear reactors. Currently, the mechanisms for this are unclear but crucial to address for the design of reactor components. Here, the deformation characteristics around nanoindents in Fe and Fe10Cr irradiated with Fe ions to $\sim$1 displacement-per-atom at 313 K are non-destructively studied. Deformation localisation in the irradiated materials is evident from the increased pile-up height and slip step formation, measured by atomic force microscopy. From 3D X-ray Laue diffraction, measurements of lattice rotation and strain fields near the indent site show a large confinement, over 85%, of plasticity in the irradiated material. We find that despite causing increased irradiation hardening, Cr content has little effect on the irradiation-induced changes in pile-up topography and deformation fields. The results demonstrate that varying Cr content in steels has limited impact on retaining strain hardening capacity and reducing irradiation-induced embrittlement.

cond-mat.mtrl-sci↗

arXiv2023

Simulations of Nanocrystalline Iron Formation under High Shear Strain

High-shear methods have long been used in experiments to refine grain structures in metals, yet the underlying mechanisms remain elusive. We demonstrate a refinement process using molecular dynamic simulations of iron, wherein nanocrystalline structures are generated from initially perfect lattices under high-shear strain. The simulation cells undergo a highly disordered state, followed by an atomic reordering and grain coarsening, resulting in nanograins. We explore the dependence on parameters such as temperature, heat dissipation rate, shear strain rate, and carbon impurity concentration. Higher temperatures lead to the formation of larger and longer grains. The faster heat dissipation sample initially yields more small grains, but their number subsequently reduces, and is lower than the slower heat dissipation sample at approximately {\gamma} = 1.5. Slower strain rates do not promote nanograin formation. The presence of carbon impurities appears to have little effect on grain formation. This detailed analysis affords insight into the mechanisms that control the formation of nanograins under high-shear conditions.

cond-mat.mtrl-sci↗

arXiv2023

Microstructural and material property changes in severely deformed Eurofer-97

Severe plastic deformation changes the microstructure and properties of steels, which may be favourable for their use in structural components of nuclear reactors. In this study, high-pressure torsion (HPT) was used to refine the grain structure of Eurofer-97, a ferritic/ martensitic steel. Electron microscopy and X-ray diffraction were used to characterise the microstructural changes. Following HPT, the average grain size reduced by a factor of $\sim$ 30, with a marked increase in high-angle grain boundaries. Dislocation density also increased by more than one order of magnitude. The thermal stability of the deformed material was investigated via in-situ annealing during synchrotron X-ray diffraction. This revealed substantial recovery between 450 K - 800 K. Irradiation with 20 MeV Fe-ions to $\sim$ 0.1 dpa caused a 20% reduction in dislocation density compared to the as-deformed material. However, HPT deformation prior to irradiation did not have a significant effect in mitigating the irradiation-induced reductions in thermal diffusivity and surface acoustic wave velocity of the material. These results provide a multi-faceted understanding of the changes in ferritic/martensitic steels due to severe plastic deformation, and how these changes can be used to alter material properties.

cond-mat.mtrl-sci↗

arXiv2023

Dose and compositional dependence of irradiation-induced property change in FeCr

Ferritic/martensitic steels will be used as structural components in next generation nuclear reactors. Their successful operation relies on an understanding of irradiation-induced defect behaviour in the material. In this study, Fe and FeCr alloys (3-12%Cr) were irradiated with 20 MeV Fe-ions at 313 K to doses ranging between 0.00008 dpa to 6.0 dpa. This dose range covers six orders of magnitude, spanning low, transition and high dose regimes. Lattice strain and hardness in the irradiated material were characterised with micro-beam Laue X-ray diffraction and nanoindentation, respectively. Irradiation hardening was observed even at very low doses (0.00008 dpa) and showed a monotonic increase with dose up to 6.0 dpa. Lattice strain measurements of samples at 0.0008 dpa allow the calculation of equivalent Frenkel pair densities and corrections to the Norgett-Robinson-Torrens (NRT) model for Fe and FeCr alloys at low dose. NRT efficiency for FeCr is 0.2, which agrees with literature values for high irradiation energy. Lattice strain increases up to 0.8 dpa and then decreases when the damage dose is further increased. The strains measured in this study are lower and peak at a larger dose than predicted by atomistic simulations. This difference can be explained by taking temperature and impurities into account.

cond-mat.mtrl-sci↗

arXiv2023

Dislocation Pinning in Helium-Implanted Tungsten: A Molecular Dynamics Study

The interaction of edge dislocation with helium-implantation-induced defects in tungsten is investigated using molecular dynamics. Following prior investigations, we consider defects with two helium ions in a vacancy with a self-interstitial bound to it (He2V-SIA). Our observations suggest 3-10 He2V-SIA cluster together, with their pinning strength on glide dislocations increasing with size. For all cluster sizes, the dislocation bows around the cluster, until it gets unpinned, carrying the SIAs with it and leaving behind a helium-vacancy complex and newly created vacancies in its wake. The remnant helium-vacancy complex has little pinning effect, highlighting the defect-clearing process. A total solute hardening force for a distribution of clusters of different sizes, induced by 3000 appm of helium, is found to be approximately 700 MPa. This is in good agreement with the corresponding value of 750 MPa estimated in a previously developed crystal plasticity model simulating the deformation behaviour of the helium-implanted tungsten.

cond-mat.mtrl-sci↗

arXiv2023

Optimizing Convolutional Neural Networks for Chronic Obstructive Pulmonary Disease Detection in Clinical Computed Tomography Imaging

We aim to optimize the binary detection of Chronic Obstructive Pulmonary Disease (COPD) based on emphysema presence in the lung with convolutional neural networks (CNN) by exploring manually adjusted versus automated window-setting optimization (WSO) on computed tomography (CT) images. 7,194 CT images (3,597 with COPD; 3,597 healthy controls) from 78 subjects were selected retrospectively (10.2018-12.2021) and preprocessed. For each image, intensity values were manually clipped to the emphysema window setting and a baseline 'full-range' window setting. Class-balanced train, validation, and test sets contained 3,392, 1,114, and 2,688 images. The network backbone was optimized by comparing various CNN architectures. Furthermore, automated WSO was implemented by adding a customized layer to the model. The image-level area under the Receiver Operating Characteristics curve (AUC) [lower, upper limit 95% confidence] was utilized to compare model variations. Repeated inference (n=7) on the test set showed that the DenseNet was the most efficient backbone and achieved a mean AUC of 0.80 [0.76, 0.85] without WSO. Comparably, with input images manually adjusted to the emphysema window, the DenseNet model predicted COPD with a mean AUC of 0.86 [0.82, 0.89]. By adding a customized WSO layer to the DenseNet, an optimal window in the proximity of the emphysema window setting was learned automatically, and a mean AUC of 0.82 [0.78, 0.86] was achieved. Detection of COPD with DenseNet models was improved by WSO of CT data to the emphysema window setting range.

eess.IV↗

arXiv2023

The Effect of High Pressure Torsion on Irradiation Hardening of Eurofer-97

We investigated the effect of nano-structuring by high-pressure torsion (HPT) on the irradiation performance of Eurofer-97. Material was deformed to shear strains from 0 to ~230, and then exposed to Fe$^{3+}$ irradiation doses of 0.01 and 0.1 displacements-per-atom (dpa). Nanoindentation hardness increases monotonically with deformation, and with irradiation for the undeformed material. For both damage levels, less irradiation hardening is observed in severely deformed material. This effect is most prominent in the strain range ~60 to ~160, suggesting that nano-structuring may provide an approach for reducing irradiation hardening.

cond-mat.mtrl-sci↗