43 Works

Appendices to Silver nanoparticle wetting treatment in sol-gel derived zinc oxide thin films

Reed T. Heintzkill
transparent conductive oxide; silver-doped zinc oxide; Sol-gel thin films; organic solvent surface wetting; intra-layer surface treatment; PGME-solvent sol-gel; surface morphology

Dataset for Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal

Ilkka Kylanpaa, Ye Luo, Olle Heinonen, Paul Kent & Jaron Krogel
Dataset for "Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal", Ilkka Kylanpaa, Ye Luo , Olle Heinonen, Paul R. C. Kent, and Jaron T. Krogel (2019).

Ground Truths for Semantic Segmentation of Dendrites via Machine Learning

Tiberiu Stan, Zach Thompson & Peter Voorhees
Ground truths from the training, validation, and test sets used to train neural nets to recognize dendrites

A Single Pair of Weyl Fermions in Half-metallic EuCd 2 As 2 Semimetal

Lin-lin Wang, Na Hyun Jo, Brinda Kuthanazhi, Yun Wu, Robert J. McQueeney, Adam Kaminski & Paul C. Canfield
arXiv:1901.08234 Title: A Single Pair of Weyl Fermions in Half-metallic EuCd2As2 Semimetal Authors: Lin-Lin Wang, Na Hyun Jo, Brinda Kuthanazhi, Yun Wu, Robert J. McQueeney, Adam Kaminski and Paul C. Canfield llw@ameslab.gov Band structures in Fig.1, 3 and 5 have been calculated in VASP.5.2.12 with PBE+U+SOC and other settings for different magnetic configurations. Crystal structure in Fig.1b has been plotted in Vesta-3.4.0. Berrycurvature in Fig.1f and Fermi arcs in Fig.2 have been calculated in WannierTools-2.0...

Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge

Julija Vinckeviciute, Maxwell D. Radin, Nicholas V. Faenza, Glenn G. Amatucci & Anton Van der Ven
Calculated dataset to assess effects of composition on interlayer cation migration in common transition-metal oxides used in battery cathodes.

G4MP2-GDB9 Database

Badri Narayanan, Paul Redfern, Logan Ward, Ben Blaiszik, Ian Foster, Rajeev S. Assary & Larry Curtiss
An ASE database containing G4MP2 and B3LYP energies for GDB9 molecules.

Machine learning optimization of p-type transparent conducting materials

Lingfei Wei & Joel Ager
P-type transparent conducting materials (p-TCMs) are important components of optoelectronic devices including solar cells, ultraviolet photodetectors, displays, and flexible sensors. Cu-Zn-S (CZS) thin films prepared by chemical bath deposition (CBD) can have both high transparency in the visible range (>80%) as well as excellent hole conductivity (>1000 S cm-1). However, the interplay between the deposition parameters in the CBD process (metal and sulfur precursor concentrations, temperature, pH, complexing agents, etc.) creates a multi-dimensional parameter space...

Dataset for \"Accurate atomic total energies for correlation consistent effective core potentials\"

Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Guangming Wang & Lubos Mitas
Dataset for "Accurate atomic total energies for correlation consistent effective core potentials" Included are input and output files for various codes. For each code, outputs are organized per atom. Funding: U.S. Department of Energy Contact: Abdulgani Annaberdiyev

Datasets for \"Optical detection and manipulation of spontaneous gyrotropic 1 electronic order in a transition-metal dichalcogenide semimetal\" Nature paper

Su-Yang Ma, Qiong Ma, Yang Gao, Anshul Kogar, Guo Alfred Zong, Andres M. Mier Valdivia, Thao H. Dinh, Shin-Ming Huang, Bahadur Singh, Chuang-Han Hsu, Tay-Rong Chang, Jacob P.C. Ruff, Kenji Watanabe, Takashi Taniguchi, Hsin Lin, Goran Karapetrov, Di Xiao, Pablo Jarillo-Herrero & Nuh Gedik
Experimental data accompanying publication (Nature) "Optical detection and manipulation of spontaneous gyrotropic electronic order in a transition-metal dichalcogenide semimetal" The experimental data were collected from four samples, grouped into their individual folders. *.ibw is Igor binary file and .pxp is Igor Packed Experiment file that contains Igor waves. They need to be opened with Igor Pro. Simple description of the data can be found from the name of the file and folder.

Local Structure Controlling the Glass Transition in a Prototype Metal-Metalloid Glass

Jason J. Maldonis & Paul M. Voyles
Molecular dynamics trajectories on cooling of Pd82Si18 computed with the Sheng EAM potential. Motif extraction applied to those trajectories. Atomic models of the resulting motifs. Funding: NSF DMR-1728933

Biofilm and Cell Adhesion Strength on Titanium via the Laser Spallation Technique

James D. Boyd, Craig S. Miller & Martha E. Grady
Adhesion strength information for cells and biofilms on titanium measured by laser spallation. Original fringe data and substrate stress pulses are shared for the two calibration configurations.

Biofilm rupture by laser-induced stress waves increases with loading amplitude, independent of location

Kaitlyn L. Kearns, James D. Boyd & Martha E. Grady
Integral to the production of safe and biocompatible medical devices is to determine the interfacial properties that effect or control strong biofilm adhesion. The laser spallation technique has recently emerged as an advantageous technique to quantify biofilm adhesion across candidate biomedical surfaces. However, there is a possibility that membrane tension is a factor that contributes to the stress required to separate biofilm and substrate. In that case, the stress amplitude, controlled by laser fluence, that...

Dataset for Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations

Logan Ward, Ben Blaiszik, Ian Foster, Rajeev Assary, Badri Narayanan & Larry Curtiss

Virtual Excited State Reference for the Discovery of Electronic Materials (VERDE Materials DB)

Biruk Abreha, Fatemah Mukadum, Snigdha Agarwal, Patrick Neal & Steven Lopez

Correlative Microscopy Data for Quantification of Prior Austenite Grain Size in AF9628 Steel

V. Sinha, M. Gonzales & E.J. Payton
The files in this dataset are analyzed, discussed, and referenced in these two publications: 1. V. Sinha, M. Gonzales, R.A. Abrahams, B.S. Song, and E.J. Payton, “Correlative microscopy for quantification of prior austenite grain size in AF9628 steel”, Materials Characterization (Accepted). 2. V. Sinha, M. Gonzales, and E.J. Payton, “Datasets acquired with correlative microscopy method for delineation of prior austenite grain boundaries and characterization of prior austenite grain size in a low-alloy high-performance steel”, Data...

Dataset for Defect Energetics of Cubic Hafnia from Quantum Monte Carlo Simulations

Raghuveer Chimata, Hyeondeok Shin, Anouar Benali & Olle Heinonen
Dataset for "Defect energetics of cubic hafnia from quantum Monte Carlo simulations" Raghuveer Chimata, Hyeondeok Shin, Anouar Benali, and Olle Heinonen This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences, and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials. This work was supported by the Office of Science, U.S. Department of Energy, as part of the...

Dataset for \"Free-electron effects on optical absorption of hybrid perovskite CH3NH3PbI3 from first principles\"

Joshua Leveillee & André Schleife
The calculations are performed in Vienna Ab initio Simulation Package (VASP) thus the inputs and outputs files are in VASP format. Parts of the calculations concerning the Bethe-Salpeter equation use our own code that is not published. The data for publication is structured as follows: There are two main directories: (1) 1_Data_Sets_In_Paper contains the figures and grace files (which contain explicit data sets). The grace files can be opened using the xmgrace software, and arrays...

Data for \"Tracking ultrafast photocurrents in the Weyl semimetal TaAs using THz emission spectroscopy\"

N Sirica, R.I. Tobey, L.X. Zhao, G.F. Chen, B. Xu, R. Yang, B. Shen, D.A. Yarotski, P. Bowlan, S.A. Trugman, J.-X. Zhu, Y.M. Dai, A.K. Azad, N. Ni, X.G. Qiu, A.G. Taylor & R.P. Prasankumar
Datafiles for figures in manuscript "Tracking ultrafast photocurrents in the Weyl semimetal TaAs using THz emission spectroscopy"

Data for Atomic Resolution Convergent Beam Electron Diffraction Analysis Using Convolutional Neural Networks

Chenyu Zhang, Jie Feng, Luis Rangel DaCosta & Paul M. Voyles
Simulated and experimental 4D STEM data sets acquired from SrTiO3 [100] as a function of thickness. Convolutional neural networks trained to determine the sample thickness from 4D STEM data.

Ex-situ XCT dataset for \"X-ray computed tomography of microstructure evolution during matrix impregnation and curing in unidirectional fiber beds\"

Natalie M. Larson & Frank W. Zok
The dataset consists of X-ray Computed Tomography (XCT) scans and complementary data (see metadata) for observation of microstructure evolution resulting from impregnation and curing of a preceramic polymer in unidirectional fiber beds.

Interparticle Interactions in Dilute Solutions of Polyelectrolyte Complex Micelles

Hao Wu, Jeffrey M. Ting, Thomas M. Weiss & Matthew V. Tirrell
Files include background subtracted small angle X-ray scattering (SAXS) data from the Stanford Synchrotron Radiation Lightsource at SLAC National Accelerator Laboratory. Data is organized by PEO-PVBTMA/PAA polyelectrolyte complex micelles at investigated concentrations.

AFRL AM Modeling Challenge Series: Challenge 4 Data Package

Paul A. Shade, William D. Musinski, Megna N. Shah, Michael D. Uchic, Sean P. Donegan, Michael G. Chapman, Jun-Sang Park, Joel V. Bernier, Peter Kenesei, David B. Menasche, Mark Obstalecki, Edwin J. Schwalbach, Jonathan D. Miller, Michael A. Groeber & Marie E. Cox

In-situ XCT dataset for \"Insights from in-situ X-ray computed tomography during axial impregnation of unidirectional fiber beds\" and \"X-ray computed tomography of microstructure evolution during matrix impregnation and curing in unidirectional fiber beds\"

Natalie M. Larson & Frank W. Zok
The dataset consists of X-ray Computed Tomography (XCT) scans and complementary data (see metadata) for observation of microstructure evolution during impregnation of a preceramic polymer in unidirectional fiber beds.

S200 SiC/SiC Seral Section Data and Fiber Chirality Codes with Tutorial

Samuel Sherman, Jeff Simmons & Craig Przybyla
The contents of this publication include a tutorial to approximate the chirality, or twist, of fibers in a fiber reinforced ceramic matrix composite. There is a sample dataset that contains images of a SiC matrix composite with SiC reinforcement fibers. The MATLAB code performs the velocity gradient analysis and visualizes the results of this analysis. In the near future, the authors intend on publishing a paper about the derivation of the applied methods, which will...

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