The Computational Modeling of Alloys:From ab initio and thermodynamics to heterogeneous precipitation.

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In this lecture we presented a methodology to obtain free energies from empirical potentials and applied it to the study of the phase diagram of FeCr. Subsequently, we used Metropolis Monte Carlo to analyze homogeneous and heterogeneous precipitation of the Cr rich solid solution {alpha}{prime}. These examples are part of our work in the area of steels for nuclear applications and can be found in several publications of our group cited as References.

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Caro, A October 9, 2007.

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In this lecture we presented a methodology to obtain free energies from empirical potentials and applied it to the study of the phase diagram of FeCr. Subsequently, we used Metropolis Monte Carlo to analyze homogeneous and heterogeneous precipitation of the Cr rich solid solution {alpha}{prime}. These examples are part of our work in the area of steels for nuclear applications and can be found in several publications of our group cited as References.

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PDF-file: 17 pages; size: 0.6 Mbytes

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  • Presented at: Materials for Generation IV Rectors. NATO Advanced Study Institute, Cargese, France, France, Sep 24 - Oct 06, 2007

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  • Report No.: UCRL-PROC-235885
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 923107
  • Archival Resource Key: ark:/67531/metadc896463

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  • October 9, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 23, 2016, 11:15 a.m.

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Caro, A. The Computational Modeling of Alloys:From ab initio and thermodynamics to heterogeneous precipitation., article, October 9, 2007; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc896463/: accessed October 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.