An Atomistic Modeling Study of Alloying Element Impurity Element, and Transmutation Products on the cohesion of A Nickel E5 {l_brace}001{r_brace} Twist Grain Boundary

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Atomistic modeling methods were employed to investigate the effects of impurity elements on the metallurgy, irradiation embrittlement, and environmentally assisted cracking of nickel-base alloys exposed to nuclear environments. Calculations were performed via ab initio atomistic modeling methods to ensure the accuracy and reliability of the results. A Griffith-type fracture criterion was used to quantitatively assess the effect of elements or element pairs on the grain boundary cohesive strength. In order of most embrittling to most strengthening, the elements are ranked as: He, Li, S, H, C, Zr, P, Fe, Mn, Nb, Cr, and B. Helium is strongly embrittling (-2.04 eV/atom ... continued below

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5831 Kilobytes pages

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Jr., G.A. Young; Najafabadi, R.; Strohmayer, W.; Baldrey, D.G.; Hamm, B.; Harris, J. et al. June 16, 2003.

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  • Lockheed Martin
    Publisher Info: Lockheed Martin Corporation, Schenectady, NY 12301 (United States)
    Place of Publication: Schenectady, New York

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Atomistic modeling methods were employed to investigate the effects of impurity elements on the metallurgy, irradiation embrittlement, and environmentally assisted cracking of nickel-base alloys exposed to nuclear environments. Calculations were performed via ab initio atomistic modeling methods to ensure the accuracy and reliability of the results. A Griffith-type fracture criterion was used to quantitatively assess the effect of elements or element pairs on the grain boundary cohesive strength. In order of most embrittling to most strengthening, the elements are ranked as: He, Li, S, H, C, Zr, P, Fe, Mn, Nb, Cr, and B. Helium is strongly embrittling (-2.04 eV/atom lowering of the Griffith energy), phosphorus has little effect on the grain boundary (0.1 eV/atom), and boron offers appreciable strengthening (1.03 eV/atom increase in the Griffith energy). Calculations for pairs of elements (H-Li, H-B, H-C, H-P, and H-S) show little interaction on the grain boundary cohesive energy, so that for the conditions studied, linear superposition of elemental effects is a good approximation. These calculations help explain metallurgical effects (e.g. why boron can strengthen grain boundaries), irradiation embrittlement (e.g. how boron transmutation results in grain boundary embrittlement), as well as how grain boundary impurity elements can affect environmentally assisted cracking (i.e. low temperature crack propagation and stress corrosion cracking) of nickel-base alloys.

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5831 Kilobytes pages

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INIS; OSTI as DE00821509

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  • Other Information: PBD: 16 Jun 2003

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  • Report No.: LM-03K047
  • Grant Number: AC12-00SN39357
  • DOI: 10.2172/821509 | External Link
  • Office of Scientific & Technical Information Report Number: 821509
  • Archival Resource Key: ark:/67531/metadc784784

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  • June 16, 2003

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  • Dec. 3, 2015, 9:30 a.m.

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  • April 28, 2016, 8:43 p.m.

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Jr., G.A. Young; Najafabadi, R.; Strohmayer, W.; Baldrey, D.G.; Hamm, B.; Harris, J. et al. An Atomistic Modeling Study of Alloying Element Impurity Element, and Transmutation Products on the cohesion of A Nickel E5 {l_brace}001{r_brace} Twist Grain Boundary, report, June 16, 2003; Schenectady, New York. (digital.library.unt.edu/ark:/67531/metadc784784/: accessed November 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.