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Database for Computational Thermodynamics and Diffusion Modeling Workshop Report



Ursula R. Kattner, William J. Boettinger, J E. Morral


Databases for computational thermodynamics and diffusion modeling can be applied to predict phase diagrams for alloy design and alloy behavior during processing and service. Databases that are currently available to scientists, engineers and students need to be expanded and improved. The approach of the workshop was to first identify the database and information delivery tool needs of industry and for education. Improved modeling capabilities result in decreased new alloy and process development time and ultimately in cost savings. A roadmap will be developed for how these needs can be met during the next decade in a cost effective way through expanded collaborative efforts in education, basic research and database development.The workshop format was a series of invited talks given to the group as a whole followed by general discussions of needs and benefits to provide a roadmap of future activities.
NIST Interagency/Internal Report (NISTIR) - 6927
Report Number


calphad, diffusion, first principles, modeling phase equilibria, thermodynamics workshop


Kattner, U. , Boettinger, W. and Morral, J. (2002), Database for Computational Thermodynamics and Diffusion Modeling Workshop Report, NIST Interagency/Internal Report (NISTIR), National Institute of Standards and Technology, Gaithersburg, MD (Accessed June 17, 2024)


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Created November 1, 2002, Updated October 16, 2008