361 Works

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

Anisotropic Thermal Conductivity of Exfoliated Black Phosphorus

Hyejin Jang, Joshua D. Wood, Christopher R. Ryder, Mark C. Hersam & David G. Cahill
These are the raw data of Time-domain Thermoreflectance (TDTR) measurements on exfoliated black phosphorus (BP) flakes. The flakes are mechanically exfoliated onto Si substrates and have the thicknesses ranging from 138 to 552 nm. They are encapsulated with ALD-grown ~3 nm alumina layer to prevent possible sample degradation. For TDTR measurements, the samples are further coated with ~70 nm NbV transducer. The through-plane thermal conductivity of the BP flakes along with their two interfactial thermal...

Liquid-solid Metallic Mixture Coarsening Data - 28% Solid

John W. Gibbs, Peter W. Voorhees & Julie L. Fife
This data was collected to study isothermal coarsening of a liquid-solid metallic mixture. In these experiments, an Al-Cu alloy was heated to 5K above the eutectic temperature, forming a liquid-solid mixture with a constant amount of the two phases. The initial microstructure on heating is a dendritic array within a eutectic matrix; once the temperature exceeds the eutectic temperature, the eutectic matrix melts leaving the dendrites surrounded by liquid. In this state, the interfaces between...

Gravure Printing of Graphene for Large-Area Flexible Electronics

Ethan B. Secor, Sooman Lim, Heng Zhang, Daniel C. Frisbie, Lorraine F. Francis & Mark C. Hersam
The data corresponds to the demonstration of gravure-printed graphene patterns using polymer ethyl cellulose as an effective ink stabilizer. Concentrated graphene inks are prepared with controlled viscosity using the polymer as both stabilizing agent and rheology modifier. Gravure printing is demonstrated for high-fidelity patterns on flexible plastic substrates. Characterization of the printed patterns using optical microscopy, optical profilometry, atomic force microscopy, scanning electron microscopy, and electrical measurements reveals favorable properties for printed and flexible electronics...

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

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.

Printable Hexagonal Boron Nitride Ionogels

Woo Jin Hyun, Lindsay E Chaney, Julia R. Downing, Ana C. M. de Moraes & Mark C. Hersam

Grain Structure, Grain-averaged Lattice Strains, and Macro-scale Strain Data for Superelastic Nickel-Titanium Shape Memory Alloy Polycrystal Loaded in Tension

Harshad M. Paranjape, Partha P. Paul, Hemant Sharma, Peter Kenesei, Jun-Sang Park, T.W. Duerig, L. Catherine Brinson & Aaron P. Stebner
A cylindrical dog bone specimen from NiTi shape memory alloy is loaded in tension at room temperature for eleven cycles. Maximum stress in each cycle is approximately 220 MPa. The experiment is performed in-situ at Sector 1, beam line 1ID-E of Advanced Photon Source, Argonne National Laboratory. Using far-field high-energy diffraction microscopy technique, grain centroids, grain-averaged lattice strain tensor, grain volume, and grain-averaged crystal orientation are obtained at the start of the first cycle and...

Measurements of the Enthalpy and Specific Heat of Hf

Noah Paulson, Elise Jennings & Marius Stan
This is a collection of experimental measurements of the enthalpy and specific heat of Hf for the alpha, beta and liquid phases. Measurements were extracted from the table and figures of the original publications. Corrections have been made for historical temperature scales and Zr contamination where necessary. Reported errors have been converted to 1-sigma normal errors according to the GUM standard and estimated when not available.

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 A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo

Luning Zhao & Eric Neuscamman
We present a modification to variational Monte Carlo’s linear method optimization scheme that addresses a critical memory bottleneck while maintaining compatibility with both the traditional ground state variational principle and our recently-introduced variational principle for excited states. For wave function ansatzes with tens of thou- sands of variables, our modification reduces the required memory per parallel process from tens of gigabytes to hundreds of megabytes, making the methodology a much bet- ter fit for modern...

Data set for \"Gapless Dirac surface states in the antiferromagnetic topological insulator MnBi2Te4\" published in the Phsycial Review B(R) 2020

Przemyslaw Swatek, Yun Wu, Lin-Lin Wang, Kyungchan Lee, Benjamin Schrunk, Jiaqiang Yan & Adam Kaminski
Data set for "Gapless Dirac surface states in the antiferromagnetic topological insulator MnBi2Te4" by P. Swatek et al., published in the Physical Review B(R) 2020. The data is provided for each figure panel as indicated by file name. The data is in following forms: 1) ARPES color plot: 2D matrix data in delimited format 2) Calculation - constant energy plots: vectors for XY type plots 3) Calculation - band dispersion: first column is momentum (x-axis)...

Characterizing the Unifying Thread in High Temperature Superconductors Using Realistic Simulations

Awadhesh Narayan, Brian Busemeyer & Lucas K. Wagner
This is a dataset collecting high accuracy quantum Monte Carlo (QMC) results for pnictide and cuprate compounds, some of which are high temperature superconductors. Our trial wavefunction consists of a Slater determinant augmented by a Jastrow factor. We construct the Slater determinant using orbitals from density functional theory (DFT). Our DFT calculations are done using the CRYSTAL package, with the PBE0 functional. We use Burkatzki-Filippi-Dolg pseudopotentials to replace the core electrons. We then use the...

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.

Dataset for \"Manipulating magnetism in the topological semimetal EuCd2As2\" published in Physical Review B (R) 2020

Na Hyun Jo, Brinda Kuthanazhi, Yun Wu, Erik Timmons, Tae-Hoon Kim, Lin Zhou, Lin-Lin Wang, Benjamin G. Ueland, Andriy Palasyuk, Dominic H. Ryan, Robert J. McQueeney, Kyungchan Lee, Benjamin Schrunk, Anton A. Burkov, Ruslan Prozorov, Sergey L. Bud'ko, Adam Kaminski & Paul C. Can eld
Dataset for "Manipulating magnetism in the topological semimetal EuCd2As2" published in Physical Review B (R) 2020 The data is provided for each figure panel as indicated by file name. The data is in following forms: 1) Figure 1 data are xy format in Excel file. 2) ARPES color plot: 2D matrix data in delimited format 3) Energy distribution plots: first column is binding energy, rest are the intensities for each energy point. 3) Momentum distribution...

Solute transport database in Mg using ab initio and exact diffusion theory

Ravi Agarwal & Dallas R. Trinkle
This dataset demonstrate the improved solute transport in hcp Mg through exact diffusion theory:Green function approach. We report the database of 61 solutes consisting of solute diffusivity and solute drag ratio. We also report the results from previously used approximate models of diffusion namely 8-frequency and 13-frequency models. The parameters needed for the diffusion models i.e. binding energy, migration barrier and attempt frequency are obtained through density functional theory calculations

WHA SEM Fracture Images Dataset and Activation Maps

Stylianos Tsopanidis & Shmuel Osovski
The WHA Dataset is a composed by SEM images of the fracture surface of WHA samples with different tungsten composition. This dataset is used to evaluate the efficiency of two Unsupervised Machine Learning algorithms that aim to cluster and classify the fracture images according to the tungsten composition. Additionally, the Activation Maps of the last convolution layer of the neural network (VGG16) that is used in an intermediate stage of the algorithms are computed, according...

PyTIE dataset

Charudatta Phatak, Arthur McCray & Tim Cote
Dataset Information - Patterned magnetic islands in a square lattice from CoFe. The sample was fabricated using electron beam lithography. There are two through-focus series image stacks, one for the sample as is (unflip), and second for the sample rotated by 180 deg (flip). The individual folders contain raw images in dm3 format, and the main folder contains aligned image stack. The *.fls files are text files which contain the list of DM3 files in...

Dataset for \"Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex\"

Joonho Lee, Fionn D Malone & Miguel A Morales
Dataset for "Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex". Included raw AFQMC output files, input files and wavefunctions.

Data for Microstructure and microchemistry study of irradiation-induced precipitates in proton irradiated ZrNb alloys

Zefeng Yu, Chenyu Zhang, Paul M. Voyles, Lingfeng He, Xiang Liu, Kelly Nygren & Adrien Couet
Data for 1. Yu, Z., Zhang, C., Voyles, P. M., He, L., Liu, X., Nygren, K. & Couet, A. Microstructure and microchemistry study of irradiation-induced precipitates in proton irradiated ZrNb alloys. Acta Mater. 178, 228–240 (2019). DOI: 10.1016/j.actamat.2019.08.012. Nb precipitates are formed in a Zr matrix by proton irradiation. This data set contains Z-contrast STEM imaging and 4D STEM strain mapping of the Nb precipitates. MATLAB scripts for strain mapping from 4D STEM data with...

Data for Varying Kinetic Stability, Icosahedral Ordering, and Mechanical Properties of a Model Zr-Cu-Al Metallic Glass by Sputtering

Sachin V. Muley, Chengrong Cao, Debaditya Chatterjee, Carter Francis, Felix P. Lu, M. D. Ediger, John H. Perpezko & Paul M. Voyles
Data for "Varying Kinetic Stability, Icosahedral Ordering, and Mechanical Properties of a Model Zr-Cu-Al Metallic Glass by Sputtering" by Sachin V. Muley, Chengrong Cao, Debaditya Chatterjee, Carter Francis, Felix P. Lu, M. D. Ediger, John H. Perepezko, and Paul M. Voyles. This paper shows that the kinetic and thermodynamic stability of Zr65Cu27.5Al7.5 metallic glass thin films may be manipulated by changing the film deposition rate during sputtering. Changing stability increases the ordering of the glass...

Dataset for Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO2

P. Ganesh, Frank Lechermann, Ilkka Kylanpaa, Jaron T. Krogel, Paul R. C. Kent & Olle Heinonen

Reduced grain boundary mobilities in pure iron

Jin Zhang, Wolfgang Ludwig, Yubin Zhang, Hans Henrik B. Sørensen, David J. Rowenhorst, Akinori Yamanaka, Peter W. Voorhees & Henning F. Poulsen
Reduced grain boundary mobilities of 344 boundaries in pure iron measured by a fitting method described in *Grain boundary mobilities in polycrystals*, *Acta Materialia* 191 (2020) 211-220. The first three columns are components of the Rodrigues vector (in the fundamental zone of the 3D Rodrigues space) of the misorientation of the boundary. Columns 4 to 6 are components of the inclination (grain boundary normal in crystal coordinates) in the crystal coordinates of the first grain....

CSLM-4 13h 30min Coarsened PbSn (30 volume percent dendrites)

Thomas Cool & Peter Voorhees

CSLM-4 48h Coarsened PbSn (30 volume percent dendrites)

Thomas Cool & Peter Voorhees

Registration Year

  • 2023
    8
  • 2022
    74
  • 2021
    53
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    67
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    43
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    51
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    39
  • 2016
    26

Resource Types

  • Dataset
    345
  • Other
    9
  • Model
    3

Affiliations

  • University of Chicago
    1
  • Argonne National Laboratory
    1