THERMODYNAMICS OF FE-CU ALLOYS AS DESCRIBED BY A CLASSIC POTENTIALS

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The Fe-Cu system is of relevance to the nuclear industry because of the deleterious consequences of Cu precipitates in the mechanical properties of Fe. Several sets of classical potentials are used in molecular dynamics simulations studies of this system, in particular that proposed by Ludwig et al. (Modelling Simul. Mater. Sci. Eng. 6, 19 (1998)). In this work we extract thermodynamic information from this interatomic potentials. We obtain equilibrium phase diagram and find a reasonable agreement with the experimental phases in the regions of relevance to radiation damage studies. We compare the results with the predicted phase diagram based on ... continued below

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Caro, A; Caro, M; Lopasso, E M; Turchi, P A & Farkas, D April 14, 2005.

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The Fe-Cu system is of relevance to the nuclear industry because of the deleterious consequences of Cu precipitates in the mechanical properties of Fe. Several sets of classical potentials are used in molecular dynamics simulations studies of this system, in particular that proposed by Ludwig et al. (Modelling Simul. Mater. Sci. Eng. 6, 19 (1998)). In this work we extract thermodynamic information from this interatomic potentials. We obtain equilibrium phase diagram and find a reasonable agreement with the experimental phases in the regions of relevance to radiation damage studies. We compare the results with the predicted phase diagram based on other potential, as calculated in previous work. We discuss the disagreements found between the phase diagram calculated here and experimental results, focusing on the pure components and discuss the applicability of these potentials; finally we suggest an approach to improve existing potentials for this system.

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PDF-file: 28 pages; size: 0.3 Mbytes

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  • Journal Name: Journal of Nuclear Materials; Journal Volume: 349

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  • Report No.: UCRL-JRNL-211521
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 877761
  • Archival Resource Key: ark:/67531/metadc878313

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  • April 14, 2005

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  • Sept. 21, 2016, 2:29 a.m.

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  • Dec. 9, 2016, 7:30 p.m.

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Caro, A; Caro, M; Lopasso, E M; Turchi, P A & Farkas, D. THERMODYNAMICS OF FE-CU ALLOYS AS DESCRIBED BY A CLASSIC POTENTIALS, article, April 14, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc878313/: accessed August 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.