Data for Varying Kinetic Stability, Icosahedral Ordering, and Mechanical Properties of a Model Zr-Cu-Al Metallic Glass by SputteringSachin 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...
Vacancy Mediated and Interstitial Solute Transport in Zr from Density Functional Theory CalculationsAbhinav C. P. Jain, Patrick A. Burr & Dallas R. Trinkle
The Interstitial folder contains the DFT dataset for the interstitial site and migration energies of all solutes, scripts required to extract the data and compute diffusivity. The Vacancy_Mediated folder contains the DFT dataset for the solute-vacancy binding and vacancy migration energies, scripts required to extract the data and compute diffusivity. The scripts/ directory in site Interstitial and Vacancy_Mediated folders contains the python and bash scripts, which extracts the input data for diffusion model from DFT...
Dataset for Nanoscale Control of Oxygen Defects and Metal−Insulator Transition in Epitaxial Vanadium DioxidesYogesh Sharma, Janakiraman Balachandran, Changhee Sohn, Jaron T. Krogel, Panchapakesan Ganesh, Liam Collins, Anton V. Ievlev, Qian Li, Xiang Gao, Nina Balke, Olga S. Ovchinnikova, Sergei V. Kalinin, Olle Heinonen & Ho Nyung Lee
Dataset for "Nanoscale Control of Oxygen Defects and Metal−Insulator Transition in Epitaxial Vanadium Dioxides" Yogesh Sharma, Janakiraman Balachandran, Changhee Sohn, Jaron T. Krogel, Panchapakesan Ganesh, Liam Collins, Anton V. Ievlev, Qian Li, Xiang Gao, Nina Balke, Olga S. Ovchinnikova, Sergei V. Kalinin, Olle Heinonen, and Ho Nyung Lee (2018).
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 metalIlkka 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 from the training, validation, and test sets used to train neural nets to recognize dendrites
Data for Overcoming the Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density FittingFionn D. Malone, Zhang Shuai & Morales. A Miguel
Data for "Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting." ===================== In this dataset you will find: 1. The analysed data and plotting scripts necessary to reproduce the figures in the above paper. 2. The raw data produced from qmcpack calculations: - convergence/ (with respect to ISDF rank parameter c): - 2x2x2/: - DZ/ - TZ/ - 3x3x3/ - DZ/ - TZ/ - cold_curve/ (AFQMC results for...
Dataset for Polyelectrolyte Complexation of Oligonucleotides by Charged Hydrophobic – Neutral Hydrophilic Block PolymersAlexander E. Marras, Jeffrey R. Vieregg, Jeffrey M. Ting, Jack D. Rubien & Matthew V. Tirrell
“Polyelectrolyte Complexation of Oligonucleotides by Charged Hydrophobic – Neutral Hydrophilic Block Polymers“ Alexander E. Marras, Jeffrey R. Vieregg, Jeffrey M. Ting, Jack D. Rubien, Matthew V. Tirrell Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 contact via twitter @AEMarras, @J_Ting1 or email@example.com preprint DOI: 10.26434/chemrxiv.7456322.v1 Files include background subtracted small angle X-ray scattering (SAXS) data from the Advanced Photon Source at Argonne National Laboratory. Data is organized by cation type (poly-l-lysine-PEG vs. poly-vinylbenzyltrimethyl-ammonium)...
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 firstname.lastname@example.org 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 chargeJulija 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.
An ASE database containing G4MP2 and B3LYP energies for GDB9 molecules.
This dataset corresponds to an accepted manuscript.
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" 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
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.
Datasets for \"Optical detection and manipulation of spontaneous gyrotropic 1 electronic order in a transition-metal dichalcogenide semimetal\" Nature paperSu-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.
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.
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...
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...
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
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 locationKaitlyn 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...