Multiscale simulations of alloy phase stability

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First principles, atomic scale and continuum level models are combined to predict thermodynamic properties of alloys and stability of phases. Many-body interactions, as well as vacancies, defects, and non-stoichiometry are included in the modeling process and the structural stability of hypothetical phases is evaluated. The resulted thermodynamic functions and phase diagrams are integrated in a casting simulation computer program. The process of relating microscopic modeling results to the macroscopic heat transfer and phase equilibrium calculations is detailed to emphasize the self-consistency of the approach and to identify the potential sources of errors. The sequence: data acquisition, modeling, prediction experimental validation, ... continued below

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7 p.

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Stan, M. (Marius); Baskes, M. I. (Michael I.); Valone, S. M. (Steven M.); Chen, S. P. (Shao-Ping) & Kothe, D. B. (Douglas B.) January 1, 2002.

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Description

First principles, atomic scale and continuum level models are combined to predict thermodynamic properties of alloys and stability of phases. Many-body interactions, as well as vacancies, defects, and non-stoichiometry are included in the modeling process and the structural stability of hypothetical phases is evaluated. The resulted thermodynamic functions and phase diagrams are integrated in a casting simulation computer program. The process of relating microscopic modeling results to the macroscopic heat transfer and phase equilibrium calculations is detailed to emphasize the self-consistency of the approach and to identify the potential sources of errors. The sequence: data acquisition, modeling, prediction experimental validation, is illustrated for several recent results in actinide based alloys.

Physical Description

7 p.

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  • Submitted to: Conference on computational physics 2002, San Diego, California August 25-28, 2002

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  • Report No.: LA-UR-02-5517
  • Grant Number: none
  • Office of Scientific & Technical Information Report Number: 976324
  • Archival Resource Key: ark:/67531/metadc927415

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Office of Scientific & Technical Information Technical Reports

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  • January 1, 2002

Added to The UNT Digital Library

  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 12, 2016, 12:34 p.m.

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Stan, M. (Marius); Baskes, M. I. (Michael I.); Valone, S. M. (Steven M.); Chen, S. P. (Shao-Ping) & Kothe, D. B. (Douglas B.). Multiscale simulations of alloy phase stability, article, January 1, 2002; United States. (digital.library.unt.edu/ark:/67531/metadc927415/: accessed October 16, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.