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Displaying 351 - 375 of 2121

Core-hole potentials and related effects

January 12, 2022
Author(s)
Eric L. Shirley, Lars G. Pettersson, D. Prendergast
We consider the constrained-occupancy and (linear-response) self-consistent-field methods for screening of core-hole potentials that affect core excitation near-edge spectra. The methods are not exact, but each has distinct advantages and limitations. The

A Fundamental Equation of State for Vinyl Chloride

January 10, 2022
Author(s)
Monika Thol, Florian Fenkl, Eric W. Lemmon
A fundamental equation of state in terms of the Helmholtz energy is presented for vinyl chloride. Due to its fundamental nature, it can be used to consistently calculate all thermodynamic state properties in the fluid region. Based on the underlying

NIST Outdoor Structure Separation Experiments (NOSSE): Preliminary Test Plan

January 10, 2022
Author(s)
Alexander Maranghides, Shonali Nazare, Eric Link, Matthew Bundy, Artur A. Chernovsky, Erik L. Johnsson, Kathryn Butler, Steven Hawks, Frank Bigelow, William (Ruddy) Mell, Anthony Bova, Derek McNamara, Tom MIlac, Daniel Gorham, Faraz Hedayati, Bob Raymer, Frank Frievalt, William Walton
The Structure Separation Project is a multi-level project to assess structure-to-structure fire spread in Wildland-Urban Interface (WUI) communities. The project is divided into three phases with each phase assessing radiant and convective heat exposures

Advanced characterization of magnetization dynamics in iron oxide magnetic nanoparticle tracers

January 5, 2022
Author(s)
Thinh Bui, Adam Biacchi, Brianna Bosch Correa, Cindi L. Dennis, Weston L. Tew, Angela R. Hight Walker, Solomon I. Woods
Characterization of the magnetization dynamics of single-domain magnetic nanoparticles (MNPs) is important for magnetic particle imaging (MPI), magnetic resonance imaging (MRI), and emerging medical diagnostic/therapeutic technologies. Depending on

Core-shell and Egg-shell Zeolite Catalysts for Enhanced Hydrocarbon Processing

January 1, 2022
Author(s)
Thuy Tran Le, Kumari Shilpa, Choongsze Lee, Sungmin Han, Conan Weiland, Simon Bare, Paul Dauenhauer, Jeffrey Rimer
Developing structure-performance relationships with the underlying goal of optimizing known zeolite catalysts involves the manipulation of their physicochemical properties. Here, we systematically assessed the impact of mesoscopic gradients in acid site

In situ absorption synchrotron measurements, predictive modeling, microstructural analysis, and scanning probe measurements of laser melted Ti-6Al-4V single tracks for additive manufacturing applications

December 29, 2021
Author(s)
Nicholas Derimow, Edwin Schwalbach, Jake Benzing, Jason Killgore, Aly Artusio-Glimpse, Nik Hrabe, Brian Simonds
In this work, the fundamental processing-structure-property (PSP) relationships that govern laser-based additive manufacturing were investigated with the Ti-6Al-4V alloy. X-ray synchrotron imaging carried out in conjunction with in-situ integrating sphere

Physical Properties of the Quasi-Two-Dimensional Square Lattice Antiferromagnet Ba 2 FeSi 2 O 7

December 28, 2021
Author(s)
Tae-Hwan Jang, Seung-Hwan Do, Minseong Lee, Hui Wu, Craig Brown, Andrew D. Christianson, Sang-Wook Cheong, Jae-Hoon Park
We report magnetization (χ, M), magnetic specific heat (CM), and neutron powder diffraction results on a quasi-two-dimensional (2D) S = 2 square lattice antiferromagnet Ba 2FeSi 2O 7 consisting of FeO 4 tetrahedrons with highly compressive tetragonal

Progress in Materials Data Availability and Application: A Review

December 28, 2021
Author(s)
Chandler A. Becker, James A. Warren
Materials researchers are generating data in ever-increasing volumes, and this data is, in turn, fueling the discovery and design of new materials. These changes are enabled by advances in data capture via laboratory information management systems (LIMS)

Instrumented Charpy Tests at 77 K on 316L Stainless Steel Welded Plates

December 20, 2021
Author(s)
Enrico Lucon, Jake Benzing
In the framework of a collaborative project between ASME, NASA, and NIST, instrumented Charpy tests have been performed at liquid nitrogen temperature (77 K, or 196 °C) on specimens extracted from the center of four 316L welded stainless steel plates, each

Orientation of Thin Polyamide Layer-by-Layer Films on Non-Porous Substrates

December 16, 2021
Author(s)
Tawanda J. Zimudzi, Sarah E. Sheffield, Kathleen E. Feldman, Peter Beaucage, Dean DeLongchamp, Douglas I. Kushner, Christopher Stafford, Michael A. Hickner
The orientation of polyamide thin films on non-porous substrates was investigated using Fourier transform infrared (FTIR) spectroscopy and corroborated by near edge X-ray absorption fine structure (NEXAFS) measurements. Polyamide films comprised of m

Circular Economy in the High-Tech World Workshop Report

December 14, 2021
Author(s)
Martin L. Green, Kelsea Schumacher
The National Institute of Standards and Technology (NIST) held a Technical Workshop on January 27 and 28, 2021 to assess the state and challenges of a Circular Economy (CE) in the High-Tech World. Scientists, researchers, and program managers in the CE

Model for the Bipolar Amplification Effect

December 10, 2021
Author(s)
James Ashton, Stephen Moxim, Ashton Purcell, Patrick Lenahan, Jason Ryan
We present a model based on Fitzgerald-Grove surface recombination for the bipolar amplification effect (BAE) measurement, which is widely utilized in electrically detected magnetic resonance (EDMR) to measure reliability and performance-limiting interface

Computational scanning tunneling microscope image database

December 5, 2021
Author(s)
Kamal Choudhary, Kevin Garrity, Charles Camp, Sergei Kalinin, Rama Vasudevan, Maxim Ziatdinov, Francesca Tavazza
We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable

How Austenitic is a Martensitic Steel Produced by Laser Powder Bed Fusion? A Cautionary Tale

December 2, 2021
Author(s)
Fan Zhang, Mark R. Stoudt, Souzan Hammadi, Carelyn E. Campbell, Eric A. Lass, Maureen E. Williams
Accurate phase fraction analysis is an essential element of microstructural characterization of alloys and often serves as a basis to quantify effects such as heat treatment or mechanical deformation. Additive manufacturing (AM) of metals, due to the

Bayesian automated weighting of aggregated DFT, MD, and experimental data for candidate thermodynamic models of aluminum with uncertainty quantification

December 1, 2021
Author(s)
Francesca Tavazza, Chandler A. Becker, Ursula R. Kattner, Joshua Gabriel, Noah Palson, Thien Duong, Marius Stan
Atomic-scale modeling methods such as density functional theory (DFT) and molecular dynamics (MD) can predict the thermodynamic properties of materials at a lower cost than experimental measurements. However, their regular usage in thermodynamic model
Displaying 351 - 375 of 2121