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Dan J. Thoma

Publications and source records attributed to Dan J. Thoma.

4 recordsLinked to original sources

SPLIT-PINN: Separable Probability Learning Technique via Physics-Informed Neural Networks for High-Dimensional Probabilistic Modeling

We present a probabilistic modeling framework for incorporating small-scale spatial heterogeneity into macroscopic descriptions of material behavior for polycrystalline metallic materials. Spatially heterogeneous material state fields are represented using probability density functions (PDFs), providing a principled statistical description of microstructural variability and state evolution across different computational polycrystalline realizations. The framework is built on the inverse identification of a probabilistic transport model, formulated as a Liouville equation with an unknown drift term. To enable accurate, stable, and interpretable inference of this drift field in high-dimensional, transport-dominated settings, we develop a Separable Probability Learning Technique via Physics-Informed Neural Networks (SPLIT-PINN). This method incorporates a marginal-correction drift decomposition, orthogonality constraints, and residual-based adaptive training to enhance well-posedness, numerical stability, and physical consistency without imposing restrictive parametric assumptions. Using SPLIT-PINN, the drift field governing the temporal evolution of joint state PDFs is inferred directly from data. After benchmark validation, the framework is applied to physical computational datasets describing the evolution of polycrystalline microstructural states, including von Mises stress, dislocation density, and equivalent plastic strain rate. The learned Liouville model, trained on a single dataset, is subsequently used in forward predictions of the temporal evolution of joint and marginal PDFs for multiple unseen polycrystal realizations. Quantitative comparisons with reference PDFs demonstrate that the proposed framework yields accurate and robust probabilistic predictions and generalizes effectively across datasets.

cond-mat.mtrl-sci↗

Finite-width adiabatic shear banding and dislocation patterning in mesoscale polycrystalline aggregates

Dynamic shear banding under adiabatic conditions in a mesoscale polycrystalline aggregate is studied using a model of mesoscale dislocation mechanics and experiments. The model involves a length scale related to hardening induced by excess/polar/geometrically necessary dislocation (GND) density, and utilizes a simple classical crystal plasticity model with isotropic Voce law hardening. Simulations of statistically representative volume elements of a polycrystal determined from experimental samples are conducted. Studies in 2-d (section) and 3-d capture the experimentally observed finite-width shear bands and the formation of low-angle subgrain boundaries even in the absence of heat conduction in the model, as well as size-dependent strengthening for grain sizes from 1 to 20 $μ$m. The 2-d and large-scale 3-d simulations, the latter involving 1 million finite elements, provide access to the progressive evolution of material strength, stress state, and temperature in the course of large deformations. GND distributions accumulate at grain boundaries and form patterned structures within grain interiors, offering insight into the microstructural changes that precede failure in adiabatic shear bands. Mesh-converged, delocalized and localized plastic flow to very large deformations without softening is observed for a significant range of parameters, reflecting a competition between GND hardening and thermal softening in setting the non-softening steady state in the absence of other ductile damage mechanisms in the model.

cond-mat.mtrl-sci↗

Multi-principal element alloy discovery using directed energy deposition and machine learning

Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy design. Additive manufacturing via directed energy deposition is demonstrated as a high-throughput technique for synthesizing alloys in the Cr-Fe-Mn-Ni quaternary system. More than 100 compositions are synthesized in a week, exploring a broad range of compositional space. Uniform compositional control to within +/-5 at% is achievable. The rapid synthesis is combined with conjoint sample heat treatment (25 samples vs 1 sample), and automated characterization including X-ray diffraction, energy-dispersive X-ray spectroscopy, and nano-hardness measurements. The datasets of measured properties are then used for a predictive strengthening model using an active machine learning algorithm that balances exploitation and exploration. A learned parameter that represents lattice distortion is trained using the alloy compositions. This combination of rapid synthesis, characterization, and active learning model results in new alloys that are significantly stronger than previous investigated alloys.

cond-mat.mtrl-sci↗

Accelerated Discovery of Molten Salt Corrosion-resistant Alloy by High-throughput Experimental and Modeling Methods Coupled to Data Analytics

Insufficient availability of molten salt corrosion-resistant alloys severely limits the fruition of a variety of promising molten salt technologies that could otherwise have significant societal impacts. To accelerate alloy development for molten salt applications and develop fundamental understanding of corrosion in these environments, here we present an integrated approach using a set of high-throughput alloy synthesis, corrosion testing, and modeling coupled with automated characterization and machine learning. By using this approach, a broad range of Cr-Fe-Mn-Ni alloys were evaluated for their corrosion resistances in molten salt simultaneously demonstrating that corrosion-resistant alloy development can be accelerated by thousands of times. Based on the obtained results, we unveiled a sacrificial mechanism in the corrosion of Cr-Fe-Mn-Ni alloys in molten salts which can be applied to protect the less unstable elements in the alloy from being depleted, and provided new insights on the design of high-temperature molten salt corrosion-resistant alloys.

cond-mat.mtrl-sci↗