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Search Publications by: Ursula R. Kattner (Fed)

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Displaying 1 - 25 of 165

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)

Co-Based Superalloy Morphology Evolution: A Phase Field Study Based on Experimental Thermodynamic and Kinetic Data

July 1, 2022
Author(s)
Carelyn E. Campbell, Ursula R. Kattner, Jonathan E. Guyer, James A. Warren, Wenkun Wu, Peter Voorhees, Olle Heinonen
Cobalt-based superalloys with gamma/gamma prime microstructures off er great promise as candidates for next-generation high-temperature alloys for applications, such as turbine blades. It is essential to understand the thermodynamic and kinetic factors

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

Good reporting practice for thermophysical and thermochemical property measurements (IUPAC Technical Report)

April 16, 2021
Author(s)
Ala Bazyleva, Jens Abildskov, Andre Anderko, Olivier Baudouin, Yury Chernyak, Jean-Charles de Hemptinne, Vladimir Diky, Ralf Dohrn, J. R. Elliott, Johan Jacquemin, Jean-Noel Jaubert, Kevin Joback, Ursula Kattner, Georgios Kontogeorgis, Herbert Loria, Paul M. Mathias, John O'Connell, Wolffram Schroer, G. J. Smith, Ana Soto, Shu Wang, Ronald D. Weir
Scientific projects frequently involve measurements of thermophysical, thermochemical, and other related properties of chemical compounds and materials. These measured property data have significant potential value for the scientific community, but

Development of Computational Framework for Titanium Alloy Phase Transformation Prediction in Laser Powder-bed Direct Energy Additive Manufacturing

October 16, 2020
Author(s)
Zhi Liang, Ivan Zhirnov, Fan Zhang, Kevontrez K. Jones, David C. Deisenroth, Maureen E. Williams, Ursula R. Kattner, Kil-Won Moon, Wing-Kam Liu, Brandon M. Lane, Carelyn E. Campbell
In conjunction with bare metal single laser track validation experiments, a computational framework is proposed to accelerate the design and development of new additive manufacturing (AM) specific alloys. Specifically, Additive Manufacturing-Computational

The Need for Reliable Experimental Data in Computational Thermodynamics

February 28, 2020
Author(s)
Ursula R. Kattner
Computational methods have become indispensable tools for efficient development of new materials and their processing and have led to the new discipline of integrated computational materials engineering (ICME). The CALPHAD (calculation of phase diagrams)

A Method for Handling the Extrapolation of Solid Crystalline Phases to Temperatures far above their Melting Point

January 31, 2020
Author(s)
Bo Sundman, Ursula R. Kattner, Sedigeh Bigdeli, Qing Chen, Alan Dinsdale, Bengt Hallstedt, Zhangting He, Mats Hillert, Richard Otis, Malin Selleby
Thermodynamic descriptions in databases for applications in computational thermodynamics require a number of models to describe the Gibbs energy of stable as well as metastable phases of the pure elements as a basis to model compounds and solution phases

Solidification of Ni-Re Peritectic Alloys

February 4, 2019
Author(s)
William J. Boettinger, Dale E. Newbury, Nicholas W. Ritchie, Maureen E. Williams, Ursula R. Kattner, Eric Lass, Kil-Won Moon, Michael B. Katz
Differential thermal analysis (DTA) and microstructural and microprobe measurements of DTA and as-cast Ni-Re alloys with compositions between 0.20 and 0.44 mass fraction Re provide information to resolve differences in previously published Ni-Re phase

Generating Domain Terminologies using Root- and Rule-Based Terms

December 21, 2018
Author(s)
Talapady N. Bhat, John T. Elliott, Ursula R. Kattner, Carelyn E. Campbell, Eswaran Subrahmanian, Ram D. Sriram, Jacob Collard, Monarch Ira
Motivated by the need for exible, intuitive, reusable, and normalized ter- minology for the semantic web, we present a general approach for generat- ing sets of such terminologies from nat- ural language documents. The terms that this approach generates

Thermodynamic assessment of the Co-Ta system

December 20, 2018
Author(s)
Peisheng Wang, J?rg Ko?mann, Ursula R. Kattner, Mauro Palumbo, Thomas Hammerschmidt, Gregory B. Olson
The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for all end-member configurations of