250 Works

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...

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...

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...

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...

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...

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...

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

Dataset for Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

Tyler McDaniel, Ed F. D'Azevedo, Ying Wai Li, Kwai Wong & Paul R. C. Kent
This dataset contains raw data, analysis/graphing scripts, and additional figures for "Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo" by T. McDaniel, E. F. D’Azevedo, Y. W. Li, K. Wong, and P. R. C. Kent.

Chemical vapor deposition of monolayer MoS2 directly on ultrathin Al2O3 for low-power electronics

Hadallia Bergeron, Vinod K. Sangwan, Julian J. McMorrow, Gavin P. Campbell, Itamar Balla, Xiaolong Liu, Michael J. Bedzyk, Tobin J. Marks & Mark C. Hersam
This data corresponds to the characterization of a transfer-free ultrathin heterostructure of a 2D semiconductor and high-k dielectric, and the resulting field-effect transistors. Monolayer MoS2 was grown directly via chemical vapor deposition on 20 nm of amorphous alumina deposited via atomic layer deposition on a silicon substrate. This method of integrating 2D MoS2 with a high-k dielectric results in superior performance in low-power electronics figures of merit. DOI: doi.org/10.1063/1.4975064

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

Spatially Heterogeneous Dynamics in a Metallic Glass Forming Liquid Imaged by Electron Correlation Microscopy

Pei 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...

BerkeleyGW 2018 Workshop Examples

Mauro Del Ben

γ+γ’ Microstructures in the Co-Ta-V Ternary System

Fernando Reyes Tirado, Jacques Perrin Toinin & David Dunand
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.

Influence of ruthenium in a model Co-Al-W superalloy

Daniel Sauza, Peter Bocchini, Ding-Wen Chung, David Dunand & David Seidman
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.

Multi-terminal memtransistors from polycrystalline monolayer molybdenum disulfide

Vinod K. Sangwan, Hong-Sub Lee, Hadallia Bergeron, Itamar Balla, Megan Beck, Kan-Sheng Chen & Mark C. Hersam
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 Calculations

Abhinav 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...

High and low thermal conductivity of amorphous macromolecules

Xu Xie, Kexin Yang, Dongyao Li, Tsung-Han Tsai, Jungwoo Shin, Paul V. Braun & David G. Cahill
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...

MIDAS Challenge Datasets

Michael A. Groeber & Edwin J Schwalbach

Phase Field Benchmark II Dataset

Andrea Jokisaari, Peter Voorhees, Jonathan Guyer, James Warren & Olle Heinonen

Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides

Gabriel Antonius, Diana Y. Qiu & Steven G. Louie
Optical absorption calculations in the GW+BSE framework for single-layer GaSe and GaTe in the hexagonal phase.

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 & 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).

AFRL AM Modeling Challenge Series: Challenge 2 Data Description

Michael Groeber, Edwin Schwalbach, Sean Donegan, Michael Uchic, Michael Chapman, Shade Paul, William Musinski, Jonathan Miller, Todd Turner, Daniel Sparkman & Marie Cox

Dataset for An efficient hybrid orbital representation for quantum Monte Carlo calculations

Ye Luo, Kenneth P. Esler, Paul R. C. Kent & Luke Shulenburger

AFRL AM Modeling Challenge Series: Challenge 3 Data Package

Michael Groeber, Edwin Schwalbach, Sean Donegan, Michael Uchic, Michael Chapman, Paul Shade, William Musinski, Jonathan Miller, Todd Turner, Daniel Sparkman & Marie Cox

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