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Search Publications by: Chandler A Becker (Fed)

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Displaying 1 - 25 of 26

A Roadmap for LIMS at NIST Material Measurement Laboratory

April 11, 2022
Author(s)
Gretchen Greene, Jared Ragland, Zachary Trautt, June W. Lau, Raymond Plante, Joshua Taillon, Adam Abel Creuziger, Chandler A. Becker, Joe Bennett, Niksa Blonder, Lisa Borsuk, Carelyn E. Campbell, Adam Friss, Lucas Hale, Michael Halter, Robert Hanisch, Gary R. Hardin, Lyle E. Levine, Samantha Maragh, Sierra Miller, Chris Muzny, Marcus William Newrock, John Perkins, Anne L. Plant, Bruce D. Ravel, David J. Ross, John Henry J. Scott, Christopher Szakal, Alessandro Tona, Peter Vallone
Instrumentation generates data faster and in higher quantity than ever before, and interlaboratory research is in historic demand domestically and internationally to stimulate economic innovation. Strategic mission needs of the NIST Material Measurement

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)

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

A Controlled Vocabulary and Metadata Schema for Materials Science Data Discovery

April 29, 2021
Author(s)
Andrea M. Medina-Smith, Chandler Becker, Raymond L. Plante, Laura Bartolo, Alden A. Dima, James A. Warren, Robert Hanisch
The International Materials Resource Registries (IMRR) working group of the Research Data Alliance (RDA) was created to spur initial development of a federated registry system to allow for easier discovery and access to materials data. As part of this

Implementing a Registry Federation for Materials Science Data Discovery

April 13, 2021
Author(s)
Raymond L. Plante, Chandler Becker, Andrea M. Medina-Smith, Kevin G. Brady, Alden A. Dima, Benjamin J. Long, Laura M. Bartolo, Robert Hanisch
As a result of a number of national initiatives, we are seeing rapid growth in the data important to materials science that are available over the web. Consequently, it is becoming increasingly difficult for researchers to learn what data are available and

Uncertainty Quantification of Atomistic (DFT and MD), Mesoscale (PFM) and Continuum (CALPHAD) Methods and the Impact on Thermodynamic Models of Metals: A Review

March 5, 2021
Author(s)
Gabriel Joshua, Noah Paulson, Thien Duong, Francesca Tavazza, Chandler Becker, Santanu Chaudhuri, Stan Marious
Design of improved metals relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. In particular, atomistic methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD) have

How measurement science can improve confidence in research results

April 23, 2018
Author(s)
Anne L. Plant, Chandler A. Becker, Robert J. Hanisch, Ronald F. Boisvert, Antonio M. Possolo, John T. Elliott
The concepts and methods of measurement science can help provide clarity in the definition of reproducibility and its role in the scientific process. The qualities of rigorous research include reproducibility as one component, but there are other important

Vacancy Dissociation in BCC Screw Dislocation Cores

July 1, 2017
Author(s)
Lucas M. Hale, Yuri Mishin, Chandler A. Becker
The interaction between screw dislocations and vacancies in body-centered cubic metals is investigated using molecular dynamics simulations. For thirteen different classical interatomic potentials, materials properties relating to vacancies, dislocations

An Informatics Infrastructure for the Materials Genome Initiative

July 6, 2016
Author(s)
Alden A. Dima, Sunil K. Bhaskarla, Chandler A. Becker, Mary C. Brady, Carelyn E. Campbell, Philippe J. Dessauw, Robert J. Hanisch, Ursula R. Kattner, Kenneth G. Kroenlein, Adele P. Peskin, Raymond L. Plante, Guillaume Sousa Amaral, Zachary T. Trautt, James A. Warren, Sharief S. Youssef, Sheng Yen Li, Pierre Francois Rigodiat, Marcus W. Newrock
A materials data infrastructure that enables the sharing and transformation of a wide range of materials data is an essential part of achieving the goals of the Materials Genome Initiative. We describe two high-level requirements of such an infrastructure

Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics

December 20, 2013
Author(s)
Chandler A. Becker, J Agren, Marcello Baricco, Qing Chen, Sergei A. Decterov, Ursula R. Kattner, John Perepezko, Gernot Pottlacher, Malin Selleby
Here we describe current approaches to modelling liquids in CALPHAD. available experimental methods and results, and considerations in the use of molecular simulation and first-principles methods in thermodynamic modelling of liquids. We examine the two

Atomistic simulations for engineering: Potentials and challenges

July 1, 2011
Author(s)
Chandler A. Becker
Atomistic simulations, both electronic structure and non-quantum-mechanical methods such as molecular dynamics, are gaining in popularity and utility to treat a wide range of nanoscale phenomena and materials. These areas include catalysis, precipitation