arXiv subjects

Timothy M. Smith

Publications and source records attributed to Timothy M. Smith.

6 recordsLinked to original sources

arXiv2026

Interpretable Material Spatial Intelligence for Discovery of Governing Microstructural Features

Many material systems exhibit complex spatial and temporal interactions across multiple length scales and modalities that govern macroscopic behavior. Although Machine Learning (ML) is widely used in materials science to predict this behavior, most approaches still rely on handcrafted descriptors or aggregated representations that overlook spatial organization, limiting insight into governing mechanisms. We introduce Materials Spatial Intelligence (MSI), a framework inspired by spatial intelligence that learns directly from multimodal spatial observations of material systems. MSI encodes high-resolution microstructural and deformation data into shared latent representations that preserve spatial relationships while supporting property prediction, interpretation, and optimization. By combining multimodal representation learning, MSI identifies the key features governing mechanical behavior and property trade-offs in structural alloys. Beyond prediction, MSI enables feature-driven microstructure optimization and mechanism discovery. More broadly, MSI establishes a foundation for applying spatial intelligence to materials science, leveraging interpretable ML systems to accelerate scientific discovery and materiel design

cond-mat.mtrl-sci↗

arXiv2024

Dissolution zone model of the oxide structure in additively manufactured dispersion-strengthened alloys

The structural evolution of oxides in dispersion-strengthened superalloys during laser-powder bed fusion is considered in detail. Alloy chemistry and process parameter effects on oxide structure are assessed through a parameter study on the model alloy Ni-20Cr, doped with varying concentrations of Y2O3 and Al. A scaling analysis of mass and momentum transport within the melt pool, presented here, establishes that diffusional structural evolution mechanisms dominate for nanoscale dispersoids, while fluid forces and advection become significant for larger micron-scale slag inclusions. These findings are developed into a theory of dispersoid structural evolution, integrating quantitative models of diffusional processes -- dispersoid dissolution, nucleation, growth, coarsening -- with a reduced order model of time-temperature trajectories of fluid parcels within the melt pool. Calculations of the dispersoid size in single-pass melting reveal a zone in the center of the melt track in which the oxide feedstock fully dissolves. Within this zone the final Y2O3 size is independent of feedstock size and determined by nucleation and growth kinetics. If the dissolution zones of adjacent melt tracks overlap sufficiently with each other to dissolve large oxides, formed during printing or present in the powder feedstock, then the dispersoid structure throughout the build volume is homogeneous and matches that from a single pass within the dissolution zone. Gaps between adjacent dissolution zones result in oxide accumulation into larger slag inclusions. Predictions of final dispersoid size and slag formation using this dissolution zone model match the present experimental data and explain process-structure linkages speculated in the open literature.

cond-mat.mtrl-sci↗

arXiv2024

Harnessing metastability for grain size control in multiprincipal element alloys during additive manufacturing

Controlling microstructure in fusion-based metal additive manufacturing (AM) remains a challenge due to numerous parameters directly impacting solidification conditions. Multiprincipal element alloys (MPEAs) offer a vast compositional design space for microstructural engineering due to their chemical complexity and exceptional properties. Here, we establish a novel alloy design paradigm in MPEAs for AM using the FeMnCoCr system. By exploiting the decreasing phase stability with increasing Mn content, we achieve notable grain refinement and breakdown of columnar grain growth. We combine thermodynamic modeling, operando synchrotron X-ray diffraction, multiscale microstructural characterization, and mechanical testing to gain insight into the solidification physics and its ramifications on the resulting microstructure. This work paves way for tailoring grain sizes through targeted manipulation of phase stability, thereby advancing microstructure control in AM.

cond-mat.mtrl-sci↗

arXiv2024

Limits of dispersoid size and number density in oxide dispersion strengthened alloys fabricated with powder bed fusion-laser beam

Previous work on additively-manufactured oxide dispersion strengthened alloys focused on experimental approaches, resulting in larger dispersoid sizes and lower number densities than can be achieved with conventional powder metallurgy. To improve the as-fabricated microstructure, this work integrates experiments with a thermodynamic and kinetic modeling framework to probe the limits of the dispersoid sizes and number densities that can be achieved with powder bed fusion-laser beam. Bulk samples of a Ni-20Cr $+$ 1 wt.% Y$_2$O$_3$ alloy are fabricated using a range of laser power and scanning velocity combinations. Scanning transmission electron microscopy characterization is performed to quantify the dispersoid size distributions across the processing space. The smallest mean dispersoid diameter (29 nm) is observed at 300 W and 1200 mm/s, with a number density of 1.0$\times$10$^{20}$ m$^{-3}$. The largest mean diameter (72 nm) is observed at 200 W and 200 mm/s, with a number density of 1.5$\times$10$^{19}$ m$^{-3}$. Scanning electron microscopy suggests that a considerable fraction of the oxide added to the feedstock is lost during processing, due to oxide agglomeration and the ejection of oxide-rich spatter from the melt pool. After accounting for these losses, the model predictions for the dispersoid diameter and number density align with the experimental trends. The results suggest that the mechanism that limits the final number density is collision coarsening of dispersoids in the melt pool. The modeling framework is leveraged to propose processing strategies to limit dispersoid size and increase number density.

cond-mat.mtrl-sci↗

arXiv2023

Energy-composition relations in Ni$_3$(Al$_{1-x}$X$_x$) phases

The secondary phase, such as Ni$_3$Al-based $L1_2$ $γ^\prime$, is crucially important for precipitation strengthening of superalloys. Composition-structure-property relations provide useful insights for guided alloy design. Here we use density functional theory combined with the multiple scattering theory to compute dependencies of the structural energies and equilibrium volumes versus composition for ternary Ni$_3$(Al$_{1-x}$X$_x$) alloys with X=(Ti, Zr, Hf; V, Nb, Ta; Cr, Mo, W) in $L1_2$, $D0_{24}$, and $D0_{19}$ phases with a homogeneous chemical disorder on the (Al$_{1-x}$X$_x$) sublattice. Our results provide a better understanding of the physics in Ni$_3$Al-based precipitates and facilitate design of next-generation nickel superalloys with precipitation strengthening.

cond-mat.mtrl-sci↗

arXiv2023

Energy landscape in NiCoCr-based middle-entropy alloys

NiCoCr middle-entropy alloy is known for its exceptional strength at both low and elevated operating temperatures. Mechanical properties of NiCoCr-based alloys are affected by certain features of the energy landscape, such as the energy difference between the hcp and fcc phases (which is known to correlate with the stacking fault energy in the fcc phase) and curvature of the energy surface. We compute formation energies in the Ni-Co-Cr ternary and related quaternary systems and investigate dependences of the relative energies on composition. Such computed composition-structure-property relations can be useful for tuning composition and designing next-generation alloys with improved strength.

cond-mat.mtrl-sci↗