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Displaying 176 - 200 of 4257

SHINERS Study of Chloride Order-Disorder Phase Transition and Solvation of Cu(100)

January 3, 2024
Author(s)
Thomas P. Moffat, David Raciti, Angela R. Hight Walker, Eric J. Cockayne, John Vinson, Kathleen Schwarz
Shell-isolated Nanoparticle Enhance Raman Spectroscopy (SHINERS) and Density Functional Theory (DFT) are used to probe Cl- adsorption and the order-disorder phase transition associated with the c(2×2) Cl- adlayer on Cu(100) in acid media. A two-component 

Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (s) Phase in the Co-Cr-Ni-Re System

December 30, 2023
Author(s)
Julio Cesar Pereira Dos Santos, Sean Griesemer, Nathalie Dupin, Ursula R. Kattner, Chuan Liu, Daniela Ivanova, Thomas Hammerschmidt, Suzana Fries, Chris Wolverton, Carelyn E. Campbell
Proper descriptions of Topologically Closed-Packed (TCP) phases in thermodynamic databases are essential to adequately design new alloys. Thus, the recently introduced Effective Bond Energy Formalism (EBEF) is used in this work to describe the sigma (σ)

Soft Matter Roadmap

December 12, 2023
Author(s)
Jean-Louis Barrat, Emanuela Del Gado, Stefan Egelhaaf, Xiaoming Mao, Marjolein Dijkstra, David Pine, Sanat Kumar, Kyle Bishop, Oleg Gang, Allie Obermeyer, Christine Papadakis, Constantinos Tsitsilianis, Ivan Smalyukh, Aurelie Hourlier-Fargette, Sebastien Andrieux, Wiebke Drenckhan, Norman J. Wagner, Ryan Murphy, Eric Weeks, Yilong Han, Luca Cipelletti, Laurence Ramos, Wilson Poon, James Richards, Itai Cohen, Eric Furst, Alshakim Nelson, Stephen Craig, Rajesh Ganapathy, Ajay Sood, Francesco Sciortino, Muhittin Mungan, Srikanth Sastry, Colin Scheibner, Michel Fruchart, Vincenzo Vitelli, S. Ridout, M. Stern, I. Tah, G. Zhang, Andrea Liu, Chinedum Osuji, Yuan Xu, Heather Shewan, Jason Stokes, Matthias Merkel, Pierre Ronceray, Jean-Francois Rupprecht, Olga Matsarskaia, Frank Schreiber, Felix Rossen-Runge, Marie-Eve Aubin-Tam, G. Koenderink, Rosa Espinosa-Marzal, Joaquin Yus, Jiheon Kwon
Soft materials are usually defined as materials made of mesoscopic entities, often self-organised, sensitive to thermal fluctuations and to weak perturbations. Archetypal examples are colloids, polymers, amphiphiles, liquid crystals, foams. The importance

Understanding and Leveraging Short Range Order in Compositionally Complex Alloys

November 20, 2023
Author(s)
Mitra Taheri, Elaf Anber, Annie Barnett, Nick Birbilis, Brian DeCost, Daniel Foley, Emily Holcombe, Jonathan Hollenbach, Howie Joress, Yevgeny Rakita, James Rondinelli, Nathan Smith, Michael Waters, Chris Wolverton
In this article, we review the opportunities and challenges associated with complex concentrated materials that exhibit short-range order. Although the presence of such phenomena has been theorized, accurate computational representation, characterization

New NIST Acquisition System for Reading Charpy Machine Encoders

November 13, 2023
Author(s)
Enrico Lucon, John S. Quintavalle, Damian Lauria
A new acquisition system was developed at NIST for reading angle values from the digital encoders of the three Charpy reference machines in Boulder, Colorado. The associated LabView software provides the conversion from encoder angles to absorbed energies

Exploiting redundancy in large materials datasets for efficient machine learning with less data

November 10, 2023
Author(s)
Kamal Choudhary, Brian DeCost, Kangming Li, Daniel "Persaud ", Jason Hattrick-Simpers, Michael Greenwood
Extensive efforts to gather materials data have largely overlooked potential data redundancy. In this study, we present evidence of a significant degree of redundancy across multiple large datasets for various material properties, by revealing that up to

Lattice vibrations and the energy landscape of the isoelectronic semiconductor series CuBr, ZnSe, GaAs, and Ge: The special case of CuBr and its d-level chemistry

November 9, 2023
Author(s)
Joseph Woicik, Eric J. Cockayne, Eric L. Shirley, Igor Levin, Conan Weiland, Bruce D. Ravel, A. M. Milinda Abeykoon
We have examined the lattice vibrations and the energy landscape of the isoelectronic diamond and zincblende semiconductor series CuBr, ZnSe, GaAs, and Ge. Vibrations are found to be an increasing function of ionicity, with the cation sublattice always

Linkage Transformations in a Three-Dimensional Covalent Organic Framework for High-Capacity Adsorption of Perfluoroalkyl Substances

November 3, 2023
Author(s)
Andrea Zeppuhar, Devin Rollins, Dale L. Huber, Emmanuel Bazan-Bergamino, Fu Chen, Hayden Evans, Mercedes Taylor
Despite their many advantages, covalent organic frameworks (COFs) built from three-dimensional monomers are synthetically difficult to functionalize. Herein, we provide a new synthetic approach to the functionalization of a three-dimensional covalent

Enhanced strength of additively manufactured Inconel 718 by means of a simplified heat treatment strategy

October 27, 2023
Author(s)
Jake Benzing, Nicholas Derimow, Orion Kafka, Nik Hrabe, Philipp Schumacher, Don Godfrey, Chad Beamer, Priya Pathare, Jay Carroll, Ping Lu, Isaiah Trujillo, Frank DelRio
This study simplified the heat treatment route and reduced the post-processing burden for laser powder bed fusion IN718 (a nickel-based superalloy). The tailored route retained advantageous microstructures and improved tensile strength when compared to the

Construction of Negative Electrostatic Pore Environments in a Scalable, Stable and Low-Cost Metal-Organic Framework for One-Step Ethylene Purification from Ternary Mixtures

October 26, 2023
Author(s)
Hui-Min Wen, Chenyi Yu, Miaoyu Liu, Chenyan Lin, Beiyu Zhao, Hui Wu, Wei Zhou, Banglin Chen, Jun Hu
One-step separation of C2H4 from ternary C2mixtures by physisorbents remains a challenge to combine excellent separation performance with high stability, low cost, and easy scalability for industrial applications. Herein, we report a strategy of

Emerging Nontrivial Topology in Ultrathin Films of Rare-Earth Pnictides

October 23, 2023
Author(s)
Dai Ho, Ruiqi Hu, Quang To, Garnett Bryant, Anderson Janotti
Thin films of semimetals, such as rare-earth monopnictides, are expected to turn into semiconductors due to quantum confinement effect, which lifts the overlap between electron pockets at Brillouin zone edges and hole pockets at the zone center. Instead

Recent progress in the JARVIS infrastructure for next-generation data-driven materials design

October 18, 2023
Author(s)
Daniel Wines, Ramya Gurunathan, Kevin Garrity, Brian DeCost, Adam Biacchi, Francesca Tavazza, Kamal Choudhary
The Joint Automated Repository for Various Integrated Simulations (JARVIS) infrastructure at NIST is a large-scale collection of curated datasets and tools with more than 80000 materials and millions of properties. JARVIS uses a combination of electronic

What is missing in autonomous discovery: Open challenges for the community

October 16, 2023
Author(s)
Philip Maffetone, Howie Joress, Shijing Sun
Self-driving labs (SDLs) leverage combinations of artificial intelligence, automation, and advanced computing to accelerate scientific discovery. The promise of this field has given rise to a rich community of passionate scientists, engineers, and social

In situ Probing of Interfacial Roughness and Transient Phases During Ceramic Cold Sintering Process

October 15, 2023
Author(s)
Fan Zhang, Russell Maier, Igor Levin, Andrew J. Allen, Jun-Sang Park, Peter Kenesei, Ivan Kuzmenko, Jan Ilavsky, Pete Jemian
The ceramic cold sintering process (CSP) offers an eco-friendly approach to producing fully dense ceramics at low temperatures. However, an incomplete mechanistic understanding hinders its optimization and widespread adoption. In this study, we analyze the
Displaying 176 - 200 of 4257
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