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Search Publications by: Ursula R. Kattner (Fed)

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Displaying 1 - 25 of 132

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

Thermodynamic analysis of the topologically close packed ? phase in the Co-Cr system

November 22, 2018
Author(s)
Peisheng Wang, Matthew C. Peters, Ursula R. Kattner, Kamal Choudhary, Gregory B. Olson
Density functional theory (DFT) calculations show that a thermodynamic description considering the magnetic contribution to the total energy for the end-members of the σ phase is necessary. A more straightforward method to use the DFT results in a CALPHAD

Predicting synthesizability

October 24, 2018
Author(s)
Albert Davydov, Ursula R. Kattner
Advancements in multiscale multi-physics computational materials design have led to accelerated discovery of advanced materials for energy, electronics and engineering applications. For most bulk materials synthesizing and processing procedures are

Thermodynamic re-assessment of the Co-Al-W system

October 2, 2017
Author(s)
Peisheng Wang, Wei Xiong, Ursula R. Kattner, Carelyn E. Campbell, Eric Lass, Oleg Y. Kontsevoi, Gregory B. Olson
The Co-Al-W system and its binary sub-systems Al-Co, Al-W and Co-W were critically reviewed. The thermodynamic description of the Co-Al-W system including all three binaries was developed considering thermodynamic and constitutional data of the systems

Application of Finite Element, Phase-field, and CALPHAD-based Methods to Additive Manufacturing of Ni-based Superalloys

September 21, 2017
Author(s)
Trevor Keller, Greta Lindwall, Supriyo Ghosh, Li Ma, Brandon M. Lane, Fan Zhang, Ursula R. Kattner, Eric Lass, Yaakov S. Idell, Maureen E. Williams, Andrew J. Allen, Jonathan E. Guyer, Lyle E. Levine
Numerical simulations are used in this work to investigate aspects of microstructure and microsegregation during rapid solidification of a Ni-based superalloy in a laser powder bed fusion additive manufacturing process. Thermal modeling by finite element

A computational framework for designing Ni-based superalloy

August 31, 2017
Author(s)
Sheng Yen Li, Ursula R. Kattner, Carelyn E. Campbell
A computational framework is proposed to provide an interdisciplinary environment to develop γ/γ Ni-based superalloys. A prototype design is demonstrated to select the chemical composition and processing conditions for a high work to necking (EWTN) Ni(1−x

Thermodynamics and Phase Diagrams

February 19, 2017
Author(s)
Ursula R. Kattner
Thermodynamics is a field of physics and chemistry. It uses mathematics to describe changes in energy and entropy (disorder) of a material that is subject to mechanical, thermal or chemical action. It is most frequently used to describe the conditions that

Data Resources for Thermophysical Properties of Metals and Alloys, Part 1: Structured Data Capture from the Archival Literature

January 7, 2017
Author(s)
Boris Wilthan, Erik A. Pfeif, Vladimir Diky, Robert D. Chirico, Ursula R. Kattner, Kenneth G. Kroenlein
In support of the continuous scientific and industrial need for accessible and high-quality thermophysical property data for metals and alloy systems, NIST/TRC is expanding its data archiving and critical evaluation activities to include this area. As part

Chapter 4: Thermodynamics

November 15, 2016
Author(s)
Ursula R. Kattner, Tore Haug-Warberg, Long-Qing Chen, Bengt Hallstedt, Andre Costa e Silva, Joonho Lee, Jean-Marc Joubert, Jean-Claude Crivello, Zhang Fan, Bethany Huseby
Thermodynamic modelling is currently one of the most mature areas of ICME and companies that produce software tools for thermodynamic modelling are deeply involved in initiatives in the EU and US to advance the ICME vision, so thermodynamic modelling will

OpenCalphad thermodynamic software interface including parallelization

September 12, 2016
Author(s)
Bo Sundman, Ursula R. Kattner, Christophe Sigli, Matthias Stratmann, Romain Le Tellier, Mauro Palumbo, Suzana G. Fries
Thermodynamic data are needed for all kind of simulations of materials processes. For example, for kinetic models thermodynamic quantities, such as chemical potentials, driving forces for precipitation, thermodynamic factors for converting mobilities to

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