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John D. Shimanek

Publications and source records attributed to John D. Shimanek.

7 recordsLinked to original sources

Beyond Compression: Training Latent Representations for Stable Long-Horizon Rollout in Neural Surrogate Solvers

Latent neural surrogate solvers, or latent dynamics models, accelerate simulations of time-dependent physical systems by evolving a compressed latent space rather than resolving full-resolution fields directly. In principle this reduces computational cost and simplifies learning, but in practice errors often accumulate rapidly during long autoregressive rollouts, limiting predictive utility. We show that this instability does not stem from the latent representation itself, but arises when it is trained solely for reconstruction, producing representations poorly suited to long-horizon forecasting. We systematically evaluate training-level interventions that align latent representations with long-horizon rollout: Koopman operator learning and Hamming noise injection during autoencoder training to improve compression, together with noise injection and multi-step rollout fine-tuning to improve dynamics. Interventions that improve long-horizon rollout stability often degrade conventional training metrics, including reconstruction and one-step prediction accuracy. Collectively, these interventions reduce long-rollout error by approximately 40\% and match or exceed the accuracy of full-resolution models on two physics benchmarks, while requiring 2 orders of magnitude fewer floating point operations and half the GPU memory. Applied to mesoscale crystal-plasticity simulations of high-cycle fatigue, the resulting surrogate achieves stable extrapolation over horizons orders of magnitude beyond those observed during training. More broadly, these results show that neural compression should be designed not merely to reduce dimensionality, but to restructure the solution space for stable dynamical evolution, a key requirement for reliable, efficient neural surrogates in scientific applications.

cs.LG↗

Effect of Anisotropic Peierls Barrier on the Evolution of Discrete Dislocation Networks in Ni

Over low and intermediate strain rates, plasticity in face centered cubic (FCC) metals is governed by the glide of dislocations, which manifest as complex networks that evolve with strain. Considering the elastic anisotropy of FCC metals, the characteristics of dislocation motion are also anisotropic (i.e., dislocation character angle-dependent), which is expected to notably influence the overall evolution of the dislocation network, and consequently, the plastic response of these materials. The aggregate influence of the anisotropy in the Peierls stress on the mechanical response of single crystal Ni was investigated in the present work using discrete dislocation dynamics simulations. Twenty initial dislocation networks, differing in their configuration and dislocation density, were deformed under uniaxial tension up to at least 0.9% strain, and the analysis of character-dependent dynamics showed a suppression of plasticity only for segments of nearly screw character. While the increased screw component of the Peierls stress raised the initial strain hardening rate, it also resulted in longer dislocation segments overall, contrary to the reasoning that longer pinned segments exhibit a lower resistance to motion and might give a weaker response. A non-linear superposition principle is demonstrated to predict the hardening reasonably well, considering the cumulative effects of forest and Peierls stress-related strengthening. Further analysis of the network topology revealed a tendency to maintain connectivity over the course of deformation for those networks simulated using an unequal Peierls stress. The general increases in hardening rate and network connectivity contrast with the localized reduction of dislocation motion, which occurred mainly for segments of nearly screw-type character.

cond-mat.mtrl-sci↗

Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis

In the present work, the ideal shear strength (τ_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations based on density functional theory (DFT) in terms of pure alias shear deformations. The τ_is results show that within the concentration up to 8.3% of alloying elements, τ_is increases with composition in binary systems with Mn, Fe, and Co in ascending order, and decreases with composition with Nb, Si, Mo, Ti, Al, and Cr in descending order. The composition dependence of τ_is in binary and ternary systems is modeled using the CALculation of PHAse Diagrams (CALPHAD) approach considering lattice instability, indicating that atomic bonding strength significantly influences τ_is. Correlational analyses further show that lattice constant and elastic constant C11 affect τ_is, the most out of the elemental features.

cond-mat.mtrl-sci↗

Effects of Misorientation on Single Crystal Plasticity by Finite Element Methods

The crystal plasticity finite element method (CPFEM) is a widely used technique for resolving macroscopic stress and strain onto the physically relevant length scales of grains and slip systems in ductile crystalline materials like structural metals. Here, the calibration of a CPFEM model for single crystal applications was found to depend critically on loading orientation, with an effect significant even at an angle of 0.1 degrees. Slight misorientation from high symmetry loading affected lattice rotation during tensile deformation, changing the number of active slip systems, and, as a result, the overall stress-strain behavior. The strongest misorientation effects occurred around the multi-slip orientations of [001], [111], [101], and [102], while the single slip orientation of [213] showed a negligible effect, as expected, and the double slip orientation of [112] showed less of an effect than [102] due to its relative lattice orientation stability. The magnitude of the misorientation effect increased dramatically with the strength of slip system interaction, which, in the chosen hardening framework, is represented by the latent hardening coefficient. In a case study on [001] Cu, offsets of 0.3-2.0 degrees gave stress values at an engineering strain of 0.25 that were lower by 15-18% relative to the direct loading values, highlighting the importance of exact orientations for single crystal plasticity parameterization and application.

cond-mat.mtrl-sci↗

An image-based transfer learning approach for using in situ processing data to predict laser powder bed fusion additively manufactured Ti-6Al-4V mechanical properties

The mitigation of material defects from additive manufacturing (AM) processes is critical to reliability in their fabricated parts and is enabled by modeling the complex relations between available build monitoring signals and final mechanical performance. To this end, the present study investigates a machine learning approach for predicting mechanical properties for Ti-6Al-4V fabricated through laser powder bed fusion (PBF-LB) AM using in situ photodiode processing signals. Samples were fabricated under different processing parameters, varying laser powers and scan speeds for the purpose of probing a wide range of microstructure and property variations. Photodiode data were collected during fabrication, later to be arranged in image format and extracted to information-dense vectors by the transferal of deep convolutional neural network (DCNN) structures and weights pre-trained on a large computer vision benchmark image database. The extracted features were then used to train and test a newly designed regression model for mechanical properties. Average cross-validation accuracies were found to be 98.7% (r2 value of 0.89) for the prediction of ultimate tensile strength, which ranged from 900 to 1150 MPa in the samples studied, and 93.1% (r2 value of 0.96) for the prediction of elongation to fracture, which ranged from 0 to 17%. Thus, with high accuracy and hardware accelerated inference speeds, we demonstrate that a transfer learning framework can be used to predict strength and ductility of metal AM components based on processing signals in PBF-LB, illustrating a potential route toward real-time closed-loop control and process optimization of PBF-LB in industrial applications.

physics.app-ph↗

Insight into Ideal Shear Strength of Ni-based Dilute Alloys using First-Principles Calculations and Correlational Analysis

The present work examines the effect of alloying elements (denoted X) on the ideal shear strength for 26 dilute Ni-based alloys, Ni$_{11}$X, as determined by first-principles calculations of pure alias shear deformations. The variations in ideal shear strength are quantitatively explored with correlational analysis techniques, showing the importance of atomic properties such as size and electronegativity. The shear moduli of the alloys are affirmed to show a strong linear relationship with their ideal shear strengths, while the shear moduli of the individual alloying elements were not indicative of alloy shear strength. Through combination with available ideal shear strength data on Mg alloys, a potential application of the Ni alloy data is demonstrated in the search for a set of atomic features suitable for machine learning applications to mechanical properties. As another illustration, the predicted Ni ideal shear strengths play a key role in a predictive multiscale framework for deformation behavior of single crystal alloys at large strains, as shown by simulated stress-strain curves.

cond-mat.mtrl-sci↗

Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations

To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the strain hardening behavior of pure Ni single crystals. Flow resistance was evaluated through the Peierls-Nabarro equation using the ideal shear strength and elastic properties calculated by DFT-based methods, with hardening behavior modeled by imposing strains on supercells in first-principles calculations. Considered alone, elastic interactions of pure edge dislocations capture hardening behavior for small strains on single slip systems. For larger strains, hardening is captured through a strain-weighted linear combination of edge and screw flow resistance components. The rate of combination is not predicted in the present framework, but agreement with experiments through large strains (~0.4) for multiple loading orientations demonstrates a possible route for more predictive crystal plasticity modeling through incorporation of analytical models of mesoscale physics.

cond-mat.mtrl-sci↗