Post, November 13, 2025 • (Sandia National Laboratories) This dataset constitutes the output from a novel workflow for accelerating the multimodal characterization of a combinatorial set of 915 electroplated Ni and Ni-Fe thin films, as outlined in accompanying paper “A Workflow for Accelerating Multimodal Data Collection for Electrodeposited Films.” Approximately four films were created for...
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Data for Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)
Post, November 13, 2025 • (Sandia National Laboratories, others) Data, scripts, and all generated mechanisms for the preprint and article "Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)" Link to Dataset Data for Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)Date last...
Full-Field Digital Image Correlation (DIC) and Infrared Thermography (IR) Data for Seven Unique Geometries of 304L Stainless Steel Sheet Metal
Post, November 13, 2025 • (Sandia National Laboratories) Material Testing 2.0 (MT2.0) is a paradigm that advocates for the use of rich, full-field data, such as from digital image correlation (DIC) and infrared (IR) thermography, for material characterization and material model calibration. By employing heterogeneous, multi-axial data in conjunction with sophisticated inverse calibration techniques such...
Identifying native point defect configurations in α-alumina
Post, November 13, 2025 • (Sandia National Laboratories) DFT calculations for native point defects in aluminum oxide performed using VASP. Link to Dataset Identifying native point defect configurations in α-aluminaDate last updated: 2023
La and Mn-doped cobalt spinal oxygen evolution catalyst for proton exchange membrane electrolysis
Post, November 13, 2025 • (Sandia National Laboratories, others) Finding electrocatalysts using earth-abundant materials as a replacement to iridium for oxygen-evolution reaction (OER) in proton exchange membrane water electrolyzer (PEMWE) represents a critical step in reducing the cost for green hydrogen production. We report here a nanofibrous cobalt spinel catalyst co-doped with lanthanum and manganese...
Micromechanics of Void Nucleation and Early Growth at Incoherent Precipitates: Lattice-trapped and Dislocation-mediated Delamination Modes
Post, November 13, 2025 • (Sandia National Laboratories, others) This repository contains raw data analyzed in the referenced manuscript published in Crystals (10.3390/cryst11010045). See the included README file for detailed information on the contents. Link to Dataset Micromechanics of Void Nucleation and Early Growth at Incoherent PrecipitatesDate last updated: January 11, 2021
Multi-modal dataset of polycrystalline metallic material: 3D microstructure and deformation fields
Post, November 13, 2025 • (Sandia National Laboratories, others) The development of high-fidelity mechanical property prediction models for the design of polycrystalline materials relies on large volumes of microstructural feature data. Concurrently, at these same scales, the deformation fields that develop during mechanical loading can be highly heterogeneous. Spatially correlated measurements of 3D microstructure and...
Sandia Mechanics Challenge 2023 Information Packet
Post, November 13, 2025 • (Sandia National Laboratories) The Sandia Mechanics Challenge (SMC) provides the solid-mechanics community a forum for assessing its ability to predict mechanical behavior in structures and materials through a blind, round-robin format. Computationalists are asked to predict the behavior of an unfamiliar geometry given experimental calibration data, their predictions are compared...
Simulated Vibrational Density of States and X-ray Diffraction Profiles of Mechanically Deformed and Disordered Atomic Structures in Gold, Iron, Magnesium, and Silicon
Post, November 13, 2025 • (Sandia National Laboratories) Raw molecular dynamics (LAMMPS) dump files, X-ray diffraction (XRD) compute outputs, and text files containing velocity autocorrelation function (VACF) measurements, computed vibrational density of states (VDoS) profiles, and microstructural descriptors of the dump files. Data was collected using the molecular dynamics code LAMMPS from simulations of bulk...
Sputter deposited Mo thin films: multimodal characterization of residual stress, resistivity, crystallinity, and surface morphology
Post, November 13, 2025 • (Sandia National Laboratories) Multimodal datasets of materials are rich sources of information which can be leveraged for expedited discovery of process-structure-property relationships and for designing materials with specific structures and/or properties. Here, we provide a multimodal dataset of magnetron sputter-deposited molybdenum (Mo) thin films, which are used in a variety...
The Third Sandia Fracture Challenge
Post, November 13, 2025 • (Sandia National Laboratories) The Third Sandia Fracture Challenge (SFC3) is a collaborative effort for assessment of the state-of-the-art predictive capability in ductile failure. The Challenge is designed such that computational modelers are asked to predict ductile failure in an unfamiliar geometry using provided standard materials data. The SFC3, issued in...