Department of Materials Science & Engineering

Laboratory for Astrophysics & Surface Physics

Ihlefeld Research Group

Materials Informatics Group

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1 to 10 of 15 Results

Data for: A Physics-Regularized Machine Learning Approach for Predicting Time–Temperature–Transformation Curves in Alloys: Application to Uranium-Based Alloys Mar 30, 2026 - Materials Informatics Group Garg, Sunidhi; Jishnu Bhattacharyya; Vineet V. Joshi; Sean R. Agnew; Prasanna V. Balachandran, 2026, "Data for: A Physics-Regularized Machine Learning Approach for Predicting Time–Temperature–Transformation Curves in Alloys: Application to Uranium-Based Alloys", https://doi.org/10.18130/V3/EXJA3W, University of Virginia Dataverse, V1 The data in each sheet is described below: 1. Data_train: Training dataset used for all the ML models 2. Data_test: Test dataset used for all the ML models 3. Data_virtual: Dataset having the principal component (PC) values of U-Mo-X alloys absent from train and test set and is the input to predict the TTT curves for these U-Mo-X alloys 4. Data_cal...
Data for: An Active Learning Workflow for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys Mar 23, 2026 - Materials Informatics Group Liu, Shunshun; Balachandran, Prasanna V., 2026, "Data for: An Active Learning Workflow for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys", https://doi.org/10.18130/V3/AD6H08, University of Virginia Dataverse, V1 Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys. This repository contains relaxation trajectories for all BCC HEA crystal structures, and 11 template SQS structures.
Materials Informatics Group Mar 19, 2026
Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia Feb 13, 2026 - Materials Informatics Group Liu, Shunshun; Clarke, David R.; Balachandran, Prasanna V., 2026, "Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia", https://doi.org/10.18130/V3/9DMDUS, University of Virginia Dataverse, V1 Collection of 16 transition metal-substituted YSZ (yttria-stabilized zirconia) structure files and corresponding Yambo GW-BSE output logs, organized by dopant and nominal charge state. The crystal structure file can be used to replicate the GW-BSE calculation discussed in the manuscript, and the GW-BSE output log can be used a reference of GW-BSE c...
Replication Data for: Expert-Grounded Prompt Engineering for Extracting Lattice Constants of High Entropy Alloys from Scientific Publications using Large Language Models Jan 2, 2026 - Materials Informatics Group Liu, Shunshun; Booth, Talon R.; Ji, Yangfeng; Reinhart, Wesley; Balachandran, Prasanna V., 2025, "Replication Data for: Expert-Grounded Prompt Engineering for Extracting Lattice Constants of High Entropy Alloys from Scientific Publications using Large Language Models", https://doi.org/10.18130/V3/ABITMJ, University of Virginia Dataverse, V2, UNF:6:paS6QAcYVTvf7GrPXMUGXg== [fileUNF] Raw data and code snapshot for Expert-Grounded Prompt Engineering for Extracting Lattice Constants of High Entropy Alloys from Scientific Publications using Large Language Models.
Replication Data for: Magnesium sulfide powder analyzed by XPS Jan 7, 2025 - Laboratory for Astrophysics & Surface Physics Jäggi, Noah; Dukes, Catherine A., 2025, "Replication Data for: Magnesium sulfide powder analyzed by XPS", https://doi.org/10.18130/V3/ZMRE0S, University of Virginia Dataverse, V1 From manuscript: "Survey and high-resolution (Mg 1s, Mg 2p, S 2p) X-ray photoelectron spectra of as-received magnesium sulfide powder (99.9%) are presented, including surface contaminants that originate from exposure to atmosphere, (C 1s, O 1s). Minor impurities derived from sample synthesis (Al 2s, Al 2p) and packaging or processing (F 1s) are not...
Search for Chirality in Hydrogenated Magnesium Nanosilicates: A DFT and TD-DFT Investigation Oct 4, 2024 - Laboratory for Astrophysics & Surface Physics Stelmach, Kamil, 2024, "Search for Chirality in Hydrogenated Magnesium Nanosilicates: A DFT and TD-DFT Investigation", https://doi.org/10.18130/V3/AEANWV, University of Virginia Dataverse, V1 The formation of silicate grains in the interstellar medium (ISM), especially those containing chiral surfaces like clinopyroxenes, is poorly understood. Moreover, silicate interactions with various forms of hydrogen – proton (H+), neutral H (HI), and molecular hydrogen (H2) – are of high importance as hydrogen comprises > 90% of the ISM gas budget...
NASA 2014 Solar System Workings Award Oct 3, 2024 - Laboratory for Astrophysics & Surface Physics LASP, 2024, "NASA 2014 Solar System Workings Award", https://doi.org/10.18130/V3/NGVF8W, University of Virginia Dataverse, V1 Space processing of asteroidal surfaces and the formation of new chemical species at Vesta and Ceres.
Germanium force constants extraction by FOCEX-ver8.8-060 Sep 20, 2024 Esfarjani, Keivan, 2024, "Germanium force constants extraction by FOCEX-ver8.8-060", https://doi.org/10.18130/V3/MVKFQ7, University of Virginia Dataverse, V1 The compressed file ge-060-tar.gz contains the inputs to and the outputs from the code focus version 8.8 to generate force constants of 2nd and 3rd rank for Germanium
Temperature Dependent Lattice Parameters and Coefficient of Thermal Expansion for Tantalum Nitride Aug 22, 2024 - Ihlefeld Research Group Lenox, Megan K.; Skidmore, Chloe H.; Salanova, Alejandro; Maria, Jon-Paul; Ihlefeld, Jon F., 2024, "Temperature Dependent Lattice Parameters and Coefficient of Thermal Expansion for Tantalum Nitride", https://doi.org/10.18130/V3/BUWWQB, University of Virginia Dataverse, V1, UNF:6:YE4+00QsgpPSZKFDN2vBSg== [fileUNF] This dataset contains Rietveld refined lattice parameters for hexagonal tantalum nitride. The tantalum nitride powder was sourced from Thermo Scientific CAS 12033-62-4. X-Ray diffraction data was collected using a Malvern Panalytical Empyrean II X-Ray diffractometer with copper K-alpha radiation. High temperature X-ray diffraction measurements were...

Data for: A Physics-Regularized Machine Learning Approach for Predicting Time–Temperature–Transformation Curves in Alloys: Application to Uranium-Based Alloys

Mar 30, 2026 - Materials Informatics Group

Garg, Sunidhi; Jishnu Bhattacharyya; Vineet V. Joshi; Sean R. Agnew; Prasanna V. Balachandran, 2026, "Data for: A Physics-Regularized Machine Learning Approach for Predicting Time–Temperature–Transformation Curves in Alloys: Application to Uranium-Based Alloys", https://doi.org/10.18130/V3/EXJA3W, University of Virginia Dataverse, V1

The data in each sheet is described below: 1. Data_train: Training dataset used for all the ML models 2. Data_test: Test dataset used for all the ML models 3. Data_virtual: Dataset having the principal component (PC) values of U-Mo-X alloys absent from train and test set and is the input to predict the TTT curves for these U-Mo-X alloys 4. Data_cal...

Data for: An Active Learning Workflow for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys

Mar 23, 2026 - Materials Informatics Group

Liu, Shunshun; Balachandran, Prasanna V., 2026, "Data for: An Active Learning Workflow for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys", https://doi.org/10.18130/V3/AD6H08, University of Virginia Dataverse, V1

Data for: An Active Learning Framework for Predicting Misfit Volume in Body-Centered Cubic Refractory High-Entropy Alloys. This repository contains relaxation trajectories for all BCC HEA crystal structures, and 11 template SQS structures.

Materials Informatics Group

Mar 19, 2026

Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia

Feb 13, 2026 - Materials Informatics Group

Liu, Shunshun; Clarke, David R.; Balachandran, Prasanna V., 2026, "Data for: A Computational Dieke Design Map for Near-Infrared Optical Absorption in Transition Metal-Substituted Yttria-Stabilized Zirconia", https://doi.org/10.18130/V3/9DMDUS, University of Virginia Dataverse, V1

Collection of 16 transition metal-substituted YSZ (yttria-stabilized zirconia) structure files and corresponding Yambo GW-BSE output logs, organized by dopant and nominal charge state. The crystal structure file can be used to replicate the GW-BSE calculation discussed in the manuscript, and the GW-BSE output log can be used a reference of GW-BSE c...

Replication Data for: Expert-Grounded Prompt Engineering for Extracting Lattice Constants of High Entropy Alloys from Scientific Publications using Large Language Models

Jan 2, 2026 - Materials Informatics Group

Liu, Shunshun; Booth, Talon R.; Ji, Yangfeng; Reinhart, Wesley; Balachandran, Prasanna V., 2025, "Replication Data for: Expert-Grounded Prompt Engineering for Extracting Lattice Constants of High Entropy Alloys from Scientific Publications using Large Language Models", https://doi.org/10.18130/V3/ABITMJ, University of Virginia Dataverse, V2, UNF:6:paS6QAcYVTvf7GrPXMUGXg== [fileUNF]

Raw data and code snapshot for Expert-Grounded Prompt Engineering for Extracting Lattice Constants of High Entropy Alloys from Scientific Publications using Large Language Models.

Replication Data for: Magnesium sulfide powder analyzed by XPS

Jan 7, 2025 - Laboratory for Astrophysics & Surface Physics

Jäggi, Noah; Dukes, Catherine A., 2025, "Replication Data for: Magnesium sulfide powder analyzed by XPS", https://doi.org/10.18130/V3/ZMRE0S, University of Virginia Dataverse, V1

From manuscript: "Survey and high-resolution (Mg 1s, Mg 2p, S 2p) X-ray photoelectron spectra of as-received magnesium sulfide powder (99.9%) are presented, including surface contaminants that originate from exposure to atmosphere, (C 1s, O 1s). Minor impurities derived from sample synthesis (Al 2s, Al 2p) and packaging or processing (F 1s) are not...

Search for Chirality in Hydrogenated Magnesium Nanosilicates: A DFT and TD-DFT Investigation

Oct 4, 2024 - Laboratory for Astrophysics & Surface Physics

Stelmach, Kamil, 2024, "Search for Chirality in Hydrogenated Magnesium Nanosilicates: A DFT and TD-DFT Investigation", https://doi.org/10.18130/V3/AEANWV, University of Virginia Dataverse, V1

The formation of silicate grains in the interstellar medium (ISM), especially those containing chiral surfaces like clinopyroxenes, is poorly understood. Moreover, silicate interactions with various forms of hydrogen – proton (H+), neutral H (HI), and molecular hydrogen (H2) – are of high importance as hydrogen comprises > 90% of the ISM gas budget...

NASA 2014 Solar System Workings Award

Oct 3, 2024 - Laboratory for Astrophysics & Surface Physics

LASP, 2024, "NASA 2014 Solar System Workings Award", https://doi.org/10.18130/V3/NGVF8W, University of Virginia Dataverse, V1

Space processing of asteroidal surfaces and the formation of new chemical species at Vesta and Ceres.

Germanium force constants extraction by FOCEX-ver8.8-060

Sep 20, 2024

Esfarjani, Keivan, 2024, "Germanium force constants extraction by FOCEX-ver8.8-060", https://doi.org/10.18130/V3/MVKFQ7, University of Virginia Dataverse, V1

The compressed file ge-060-tar.gz contains the inputs to and the outputs from the code focus version 8.8 to generate force constants of 2nd and 3rd rank for Germanium

Temperature Dependent Lattice Parameters and Coefficient of Thermal Expansion for Tantalum Nitride

Aug 22, 2024 - Ihlefeld Research Group

Lenox, Megan K.; Skidmore, Chloe H.; Salanova, Alejandro; Maria, Jon-Paul; Ihlefeld, Jon F., 2024, "Temperature Dependent Lattice Parameters and Coefficient of Thermal Expansion for Tantalum Nitride", https://doi.org/10.18130/V3/BUWWQB, University of Virginia Dataverse, V1, UNF:6:YE4+00QsgpPSZKFDN2vBSg== [fileUNF]

This dataset contains Rietveld refined lattice parameters for hexagonal tantalum nitride. The tantalum nitride powder was sourced from Thermo Scientific CAS 12033-62-4. X-Ray diffraction data was collected using a Malvern Panalytical Empyrean II X-Ray diffractometer with copper K-alpha radiation. High temperature X-ray diffraction measurements were...

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