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).
The effect of 2 at.% Ru addition on a base Co-8.8Al-7.3W at.% superalloy, consisting of a gamma-(fcc) matrix with gamma’-(L12 structure) precipitates is studied using atom-probe tomography. Ru is found to partition to the gamma' precipitate after aging at 900C for 16h.
The Co-Ta-V ternary systems are investigated in a search for L12-ordered γ’ precipitation. Alloys are arc-melted, homogenized at 1250 °C, and aged at 900 °C for 2 h. The novel system displays metastable γ’ precipitates.
Prior to the TDTR measurement, a thin layer of Al optical transducer (≈90 nm) was deposited (via magnetron sputtering) onto the sample. The water contents in the sample after Al coating were expected to be negligible, due to the long-time pumping in vacuum before deposition (90 °C baking for 2 h at 1× 10^-4 Torr, followed by pumping at <10^−7 Torr overnight). The Al coating prevents the water vapor from diffusing into the sample. To...
Data corresponds to the demonstration of the first memtransistor on monolayer MoS2. Polycrystalline monolayer MoS2 was grown by chemical vapor deposition with grain sizes of 3-5 microns. Memtransistor devices were fabricated on Si substrates coated with 300 nm thermal oxide by following custom-made photolithography and reactive ion etching recipes. Characterization of the devices using atomic force microscopy, electrostatic force microscopy, and cryogenic measurement revealed switching mechanism governed by a dynamically tunable Schottky barrier at contact....
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...
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...
This dataset corresponds to an accepted manuscript.
Optical absorption calculations in the GW+BSE framework for single-layer GaSe and GaTe in the hexagonal phase.
Spatially Heterogeneous Dynamics in a Metallic Glass Forming Liquid Imaged by Electron Correlation MicroscopyPei Zhang, Jason Maldonis, Ze Liu, Jan Schroers & Paul Voyles
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of crystals from the liquid. We report direct experimental visualization of the spatially heterogeneous dynamics as a function of temperature in the supercooled liquid state of a Pt- based metallic glass, using electron correlation microscopy with sub-nanometer resolution. An experimental four point...
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 firstname.lastname@example.org 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)...
Accelerated Discovery of Metallic Glasses through Iteration of Machine Learning and High-Throughput ExperimentsRen Fang, Logan Ward, Travis Williams, Kevin J. Laws, Christopher Wolverton, Jason Hattrick-Simpers & Apurva Mehta
This repository contains data supporting the manuscript: "Accelerated Discovery of Metallic Glasses through Iteration of Machine Learning and High-Throughput Experiments." It includes the raw x-ray diffraction measurements and scripts used to process that data. This dataset also contains the scripts necessary to build and test the machine learning models used in the work, and the output files generated from each of those scripts.
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 December 2016, is centered on an additively manufactured 316L stainless steel geometry with through holes and internal cavities that could not be produced by conventional machining. The provided...
Far field high energy diffraction data for \"Study of slip activity in a Mg-Y alloy by in situ high energy X-ray diffraction microscopy and elastic viscoplastic self-consistent modeling\"Leyun Wang, Zhonghe Huang, Huamiao Wang, Alireza Maldar, Sangbong Yi, Jun-Sang Park, Peter Kenesei, Erica Lilleodden & Xiaoqin Zeng
FF-HEDM data set (including the raw data) and reduced grain-by-grain information for several points along the stress-strain curve. These are GE image files.
The Co-Nb-V ternary systems are investigated in a search for L12-ordered γ’ precipitation. Alloys are arc-melted, homogenized at 1250 °C, and aged at 900 °C for 2 h. The novel system displays metastable γ’ precipitates.
Atom Probe Tomography Reconstruction and Analysis for the Temporal Evolution of Co-Al-W Superalloys at 650˚CPeter Bocchini, Ding-Wen Chung, David Dunand & David Seidman
Series of APT study for different aging time at 650C for Co-8.9Al-7.3W. Data were generated between 2012 to 2014. The temporal evolution of a γ(f.c.c.)/γ’(L12) Co-8.8Al-7.3W superalloy aged at 650 °C (10 min to 4096 h) is studied utilizing atom-probe tomography (APT). Results allows characterization of nucleation and coarsening kinetics of Co superalloys.
This dataset contains the training data, software, and scripts necessary to replicate the machine learning models in a "A Machine Learning Approach for Engineering Bulk Metallic Glass Alloys."