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Stefan Sandfeld

Publications and source records attributed to Stefan Sandfeld.

At least 19 recordsLinked to original sources

Physics-Aligned Self-Supervised Learning for Scientific Imaging

Data augmentations define the invariances learned by self-supervised learning (SSL). Standard augmentation pipelines were designed for natural images, yet scientific imaging modalities are governed by physical measurement processes with distinct symmetry and acquisition constraints. Enforcing invariances that contradict these constraints can distort learned representations and limit downstream performance, but practitioners moving from machine learning into a new scientific modality currently have little guidance beyond transferring natural-image pipelines unexamined. We address this gap with a principled, reproducible procedure for augmentation design in scientific SSL: we formalise the physics-aligned augmentation set as a union of measurement-consistent symmetries and acquisition-driven perturbations, and we give a concrete, largely label-free workflow---enumerate candidates, label each by the measurement operator, validate with representation-geometry diagnostics, and confirm by single-factor ablation---for selecting them. We instantiate the procedure for real-space electron microscopy and reciprocal-space 4D-STEM diffraction, and evaluate it across five SSL paradigms (DINOv2, SimCLR, MAE, VICRegL, I-JEPA) on classification and crystal-orientation regression. Physics-aligned augmentations substantially improve downstream performance for objectives relying on cross-view consistency, reduce geodesic error and improve robustness under realistic acquisition variability (detector gain, resolution loss), and systematically reshape representation geometry. While our experiments use electron microscopy, the procedure is modality-agnostic and applies to other measurement-driven domains such as medical and remote-sensing imaging. These results position augmentation design as a primary, and controllable, source of inductive bias in scientific self-supervised learning.

cs.CV

MatBind: A Shared Embedding Space for Multimodal Materials Characterization

Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object. In practice, however, these modalities are stored and analyzed in isolation, making it difficult to relate or query materials across representational boundaries. We present MatBind, a contrastive learning framework that aligns four materials modalities -- crystal structure, powder X-ray diffraction (pXRD) simulated from structures, density of states (DOS), and text -- into a unified embedding space using crystal structure as the central physical anchor. The framework induces alignment between modalities never explicitly paired during training, enabling emergent zero-shot cross-modal retrieval as a direct consequence of the shared representation. The learned embedding space organizes materials according to physically meaningful properties without explicit supervision, and retrieval performance improves systematically when modalities are combined at query time. These results demonstrate that treating heterogeneous materials data as complementary projections of a single physical reality, rather than as isolated data sources, is not a practical choice but is consistent with the underlying physics.

cs.LG

Delineating the interplay effects of microstructure topology and residual stresses in ultrafast laser irradiated thin films

Advanced nanodevices require high-precision machining of thin films using ultrafast lasers. However, thin-film fabrications cause variations in microstructure, crystallographic orientation, and residual stresses owing to coating conditions and substrate choice. This work investigates the complex interplay between these factors in ultrafast laser-irradiated gold (Au) thin films using a hybrid Two Temperature Model-Molecular Dynamics simulations. We realized microstructure-informed atomistic models with varying grain topologies (randomized vs. equiaxed), grain sizes, and residual tensile/compressive stress configurations. Our results reveal a clear hierarchy of influence on laser-metal interaction: 1.) Microstructure configuration 2.) Topology 3.) Grain Size 4.) Crystallographic orientations. In fine-grained thin films, grain boundaries act as primary melting precursors, while local crystallographic orientation determines the melting extent in coarser grains. Residual tensile stresses contribute to higher melting and greater laser-induced expansion than unstrained films. Conversely, residual compressive stresses resist deformation, as deposited thermal energy is utilized to overcome lattice compression, leading to reduced expansion. We found that microstructure grain topology and size exert a stronger fingerprint on film expansion than the initial defect density.

cond-mat.mtrl-sci

Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data

The reuse of atomistic simulation data is often limited by heterogeneous formats, incomplete metadata, and a lack of standardized representations of workflows and provenance. Here we present an ontology-based infrastructure for representing and integrating atomistic simulation data as a knowledge graph. The approach combines domain ontologies with a software framework that enables data capture both from existing datasets and directly from simulation workflows at the point of generation. Heterogeneous data from multiple sources are normalized into a common, ontology-aligned representation, enabling consistent querying and analysis across datasets. We demonstrate these capabilities through the integration of grain boundary data, cross-dataset analysis of material properties, and extraction of derived thermodynamic quantities from existing simulations. In addition, workflows are represented in a machine-readable form, enabling both forward provenance tracking and partial reconstruction of computational procedures. The resulting knowledge graph contains over 750,000 triples describing nearly 8,000 computational samples. This work provides a practical framework for improving the findability, interoperability, and reuse of atomistic simulation data.

cs.DB

Towards knowledge-based workflows: a semantic approach to atomistic simulations for mechanical and thermodynamic properties

Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the atomic scale. However, current practice often relies on fragmented scripts with inconsistent metadata and limited provenance, which hinders reproducibility, interoperability, and reuse. FAIR data principles and workflow-based approaches offer a path to address these limitations. We present reusable atomistic workflows that incorporate metadata annotation aligned with application ontologies, enabling automatic provenance capture and FAIR-compliant data outputs. The workflows cover key mechanical and thermodynamic quantities, including equation of state, elastic tensors, mechanical loading, thermal properties, defect formation energies, and nanoindentation. We demonstrate validation of structure-property relations such as the Hall-Petch effect and show that the workflows can be reused across different interatomic potentials and materials within a coherent semantic framework. The approach provides AI-ready simulation data, supports emerging agentic AI workflows, and establishes a generalizable blueprint for knowledge-based mechanical and thermodynamic simulations.

cond-mat.mtrl-sci

Ontology-aligned structuring and reuse of multimodal materials data and workflows towards automatic reproduction

Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. While literature data are valuable for validation and reuse, the lack of machine-readable workflow descriptions prevents large-scale curation and systematic comparison. Existing text-mining approaches are insufficient to extract complete computational workflows with their associated parameters. An ontology-driven, large language model (LLM)-assisted framework is introduced for the automated extraction and structuring of computational workflows from the literature. The approach focuses on density functional theory-based stacking fault energy (SFE) calculations in hexagonal close-packed magnesium and its binary alloys, and uses a multi-stage filtering strategy together with prompt-engineered LLM extraction applied to method sections and tables. Extracted information is unified into a canonical schema and aligned with established materials ontologies (CMSO, ASMO, and PLDO), enabling the construction of a knowledge graph using atomRDF. The resulting knowledge graph enables systematic comparison of reported SFE values and supports the structured reuse of computational protocols. While full computational reproducibility is still constrained by missing or implicit metadata, the framework provides a foundation for organizing and contextualizing published results in a semantically interoperable form, thereby improving transparency and reusability of computational materials data.

cond-mat.mtrl-sci

Out-of-distribution generalization of deep-learning surrogates for 2D PDE-generated dynamics in the small-data regime

Partial differential equations (PDEs) are a central tool for modeling the dynamics of physical, engineering, and materials systems, but high-fidelity simulations are often computationally expensive. At the same time, many scientific applications can be viewed as the evolution of spatially distributed fields, making data-driven forecasting of such fields a core task in scientific machine learning. In this work we study autoregressive deep-learning surrogates for two-dimensional PDE dynamics on periodic domains, focusing on generalization to out-of-distribution initial conditions within a fixed PDE and parameter regime and on strict small-data settings with at most $\mathcal{O}(10^2)$ simulated trajectories per system. We introduce a multi-channel U-Net [...], evaluate it on five qualitatively different PDE families and compare it to ViT, AFNO, PDE-Transformer, and KAN-UNet under a common training setup. Across all datasets, me-UNet matches or outperforms these more complex architectures in terms of field-space error, spectral similarity, and physics-based metrics for in-distribution rollouts, while requiring substantially less training time. It also generalizes qualitatively to unseen initial conditions with as few as $\approx 20$ training simulations. A data-efficiency study and Grad-CAM analysis further suggest that, in small-data periodic 2D PDE settings, convolutional architectures with inductive biases aligned to locality and periodic boundary conditions remain strong contenders for accurate and moderately out-of-distribution-robust surrogate modeling.

cs.LG

A multi-physics model for dislocation driven spontaneous grain nucleation and microstructure evolution in polycrystals

The granular microstructure of metals evolves significantly during thermomechanical processing through viscoplastic deformation and recrystallization. Microstructural features such as grain boundaries (GBs), subgrains, localized deformation bands, and non-uniform dislocation distributions critically influence grain nucleation and growth during recrystallization. Traditionally, modeling this coupled evolution involves separate, specialized frameworks for mechanical deformation and microstructural kinetics, typically used in a staggered manner. Nucleation is often introduced ad hoc, with nuclei seeded at predefined sites based on criteria like critical dislocation density, stress or strain. This is a consequence of the inherent limitations of the staggered approach, where newly formed GBs or grains have to be incorporated with additional processing. In this work, we propose a unified, thermodynamically consistent field theory that enables spontaneous nucleation driven by stored dislocations at GBs. The model integrates Cosserat crystal plasticity with the Henry-Mellenthin-Plapp orientation phase field approach, allowing the simulation of key microstructural defects, as well as curvature- and stored energy-driven grain boundary migration. The unified approach enables seamless identification of GBs that emerge from deformation and nucleation. Nucleation is activated through a coupling function that links dislocation-related free energy contributions to the phase field. Dislocation recovery occurs both at newly formed nuclei and behind migrating GBs. The model's capabilities are demonstrated using periodic bicrystal and polycrystal simulations, where mechanisms such as strain-induced boundary migration, subgrain growth, and coalescence are captured. The proposed spontaneous nucleation mechanism offers a novel addition to the capabilities of phase field models for recrystallization simulation.

cond-mat.mtrl-sci

Capturing thin-film microstructure contributions during ultrafast laser-metal interactions using atomistic simulations

Progress in the emerging fields of atomic and close-to-atomic scale manufacturing is underpinned by enhanced precision and optimization of laser-controlled nanostructuring. Understanding thin films' crystallographic orientations and microstructure effects becomes crucial for optimizing the laser-metallic thin film interactions; however, these effects remain largely unexplored at the atomic scale. Using a hybrid two-temperature model and molecular dynamics, we simulated ultrafast laser-metal interactions for gold thin films with varying crystallographic orientations and microstructure configurations. Microstructure features, namely grain size, grain topology, and local crystallographic orientation, controlled the rate and extent of lattice disorder evolution and phase transformation, particularly at lower applied fluences. Our simulations provided comprehensive insights encompassing both the nanomechanical and thermodynamic aspects of ultrafast laser-metal interactions at atomic resolution. Microstructure-aware/informed thin film fabrication and targeted defect engineering could improve the precision of nanoscale laser processing and potentially emerge as an energy-efficient optimization strategy.

cond-mat.mtrl-sci

Machine learning for structure-guided materials and process design

In recent years, there has been a growing interest in accelerated materials innovation in the context of the process-structure-property chain. In this regard, it is essential to take into account manufacturing processes and tailor materials design approaches to support downstream process design approaches. As a major step into this direction, we present a holistic and generic optimization approach that covers the entire process-structure-property chain in materials engineering. Our approach specifically employs machine learning to address two critical identification problems: a materials design problem, which involves identifying near-optimal material microstructures that exhibit desired properties, and a process design problem that is to find an optimal processing path to manufacture these microstructures. Both identification problems are typically ill-posed, which presents a significant challenge for solution approaches. However, the non-unique nature of these problems offers an important advantage for processing: By having several target microstructures that perform similarly well, processes can be efficiently guided towards manufacturing the best reachable microstructure. The functionality of the approach is demonstrated at manufacturing crystallographic textures with desired properties in a simulated metal forming process.

cond-mat.mtrl-sci

A multi-physics model for the evolution of grain microstructure

When a metal is loaded mechanically at high temperatures, i.e. above 300 $^o$C, its grain microstructure evolves due to multiple physical mechanisms. Two of which are the curvature-driven migration of the grain boundaries due to increased mobility, and the formation of subgrains due to severe plastic deformation. Similar phenomena are observed during heat treatment subsequent to severe plastic deformation. Grain boundary migration and plastic deformation simultaneously change the lattice orientation at any given material point, which is challenging to simulate consistently. The majority of existing simulation approaches tackle this problem by applying separate, specialized models for mechanical deformation and grain boundary migration sequentially. Significant progress was made recognizing that the Cosserat continuum represents an ideal framework for the coupling between different mechanisms causing lattice reorientation, since rotations are native degrees of freedom in this setting. In this work we propose and implement a multi-physics model, which couples Cosserat crystal plasticity to Henry-Mellenthin-Plapp (HMP) type orientation phase-field in a single thermodynamically consistent framework for microstructure evolution. Compared to models based on the Kobayashi-Warren-Carter (KWC) phase-field, the HMP formulation removes the nonphysical term linear in the gradient of orientation from the free energy density, thus eliminating long-range interactions between grain boundaries. Further, HMP orientation phase field can handle inclination-dependent grain boundary energies. We evaluate the model's predictions and numerical performance within a two-dimensional finite element framework, and compare it to a previously published results based on KWC phase-field coupled with Cosserat mechanics.

cond-mat.mtrl-sci

Self-Supervised Learning with Generative Adversarial Networks for Electron Microscopy

In this work, we explore the potential of self-supervised learning with Generative Adversarial Networks (GANs) for electron microscopy datasets. We show how self-supervised pretraining facilitates efficient fine-tuning for a spectrum of downstream tasks, including semantic segmentation, denoising, noise \& background removal, and super-resolution. Experimentation with varying model complexities and receptive field sizes reveals the remarkable phenomenon that fine-tuned models of lower complexity consistently outperform more complex models with random weight initialization. We demonstrate the versatility of self-supervised pretraining across various downstream tasks in the context of electron microscopy, allowing faster convergence and better performance. We conclude that self-supervised pretraining serves as a powerful catalyst, being especially advantageous when limited annotated data are available and efficient scaling of computational cost is important.

cs.CV

A Generative Model for Accelerated Inverse Modelling Using a Novel Embedding for Continuous Variables

In materials science, the challenge of rapid prototyping materials with desired properties often involves extensive experimentation to find suitable microstructures. Additionally, finding microstructures for given properties is typically an ill-posed problem where multiple solutions may exist. Using generative machine learning models can be a viable solution which also reduces the computational cost. This comes with new challenges because, e.g., a continuous property variable as conditioning input to the model is required. We investigate the shortcomings of an existing method and compare this to a novel embedding strategy for generative models that is based on the binary representation of floating point numbers. This eliminates the need for normalization, preserves information, and creates a versatile embedding space for conditioning the generative model. This technique can be applied to condition a network on any number, to provide fine control over generated microstructure images, thereby contributing to accelerated materials design.

cs.LG

Combining unsupervised and supervised learning in microscopy enables defect analysis of a full 4H-SiC wafer

Detecting and analyzing various defect types in semiconductor materials is an important prerequisite for understanding the underlying mechanisms as well as tailoring the production processes. Analysis of microscopy images that reveal defects typically requires image analysis tasks such as segmentation and object detection. With the permanently increasing amount of data that is produced by experiments, handling these tasks manually becomes more and more impossible. In this work, we combine various image analysis and data mining techniques for creating a robust and accurate, automated image analysis pipeline. This allows for extracting the type and position of all defects in a microscopy image of a KOH-etched 4H-SiC wafer that was stitched together from approximately 40,000 individual images.

cs.CV

DISO: A Domain Ontology for Modeling Dislocations in Crystalline Materials

Crystalline materials, such as metals and semiconductors, nearly always contain a special defect type called dislocation. This defect decisively determines many important material properties, e.g., strength, fracture toughness, or ductility. Over the past years, significant effort has been put into understanding dislocation behavior across different length scales via experimental characterization techniques and simulations. This paper introduces the dislocation ontology (DISO), which defines the concepts and relationships related to linear defects in crystalline materials. We developed DISO using a top-down approach in which we start defining the most general concepts in the dislocation domain and subsequent specialization of them. DISO is published through a persistent URL following W3C best practices for publishing Linked Data. Two potential use cases for DISO are presented to illustrate its usefulness in the dislocation dynamics domain. The evaluation of the ontology is performed in two directions, evaluating the success of the ontology in modeling a real-world domain and the richness of the ontology.

cond-mat.mtrl-sci

Accurate Distances Measures and Machine Learning of the Texture-Property Relation for Crystallographic Textures Represented by One-Point Statistics

The crystallographic texture of metallic materials is a key microstructural feature that is responsible for the anisotropic behavior, e.g., important in forming operations. In materials science, crystallographic texture is commonly described by the orientation distribution function, which is defined as the probability density function of the orientations of the monocrystal grains conforming a polycrystalline material. For representing the orientation distribution function, there are several approaches such as using generalized spherical harmonics, orientation histograms, and pole figure images . Measuring distances between crystallographic textures is essential for any task that requires assessing texture similarities, e.g. to guide forming processes. Therefore, we introduce novel distance measures based on (i) the Earth Movers Distance that takes into account local distance information encoded in histogram-based texture representations and (ii) a distance measure based on pole figure images. For this purpose, we evaluate and compare existing distance measures for selected use-cases. The present study gives insights into advantages and drawbacks of using certain texture representations and distance measures with emphasis on applications in materials design and optimal process control.

cond-mat.mtrl-sci

Efficient Surrogate Models for Materials Science Simulations: Machine Learning-based Prediction of Microstructure Properties

Determining, understanding, and predicting the so-called structure-property relation is an important task in many scientific disciplines, such as chemistry, biology, meteorology, physics, engineering, and materials science. Structure refers to the spatial distribution of, e.g., substances, material, or matter in general, while property is a resulting characteristic that usually depends in a non-trivial way on spatial details of the structure. Traditionally, forward simulations models have been used for such tasks. Recently, several machine learning algorithms have been applied in these scientific fields to enhance and accelerate simulation models or as surrogate models. In this work, we develop and investigate the applications of six machine learning techniques based on two different datasets from the domain of materials science: data from a two-dimensional Ising model for predicting the formation of magnetic domains and data representing the evolution of dual-phase microstructures from the Cahn-Hilliard model. We analyze the accuracy and robustness of all models and elucidate the reasons for the differences in their performances. The impact of including domain knowledge through tailored features is studied, and general recommendations based on the availability and quality of training data are derived from this.

cs.LG

Modeling Dislocation Dynamics Data Using Semantic Web Technologies

Research in the field of Materials Science and Engineering focuses on the design, synthesis, properties, and performance of materials. An important class of materials that is widely investigated are crystalline materials, including metals and semiconductors. Crystalline material typically contains a distinct type of defect called "dislocation". This defect significantly affects various material properties, including strength, fracture toughness, and ductility. Researchers have devoted a significant effort in recent years to understanding dislocation behavior through experimental characterization techniques and simulations, e.g., dislocation dynamics simulations. This paper presents how data from dislocation dynamics simulations can be modeled using semantic web technologies through annotating data with ontologies. We extend the already existing Dislocation Ontology by adding missing concepts and aligning it with two other domain-related ontologies (i.e., the Elementary Multi-perspective Material Ontology and the Materials Design Ontology) allowing for representing the dislocation simulation data efficiently. Moreover, we show a real-world use case by representing the discrete dislocation dynamics data as a knowledge graph (DisLocKG) that illustrates the relationship between them. We also developed a SPARQL endpoint that brings extensive flexibility to query DisLocKG.

cond-mat.mtrl-sci