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Early Stage Oxidation Initiation at Different Grain Boundaries of fcc Fe–Cr Binary Alloy: A Computational Chemistry Study

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Abstract

Tight-binding quantum chemical molecular dynamics method has been applied in order to study the Σ3 (111), Σ5 (100) and random grain boundaries oxidation initiation mechanism of fcc Fe–Cr binary alloy in a boiling water reactor environment. The metal–water interaction at high temperatures causes diffusion of environmental species and segregation of metallic atoms. Water molecules favorably permeate through the random grain boundary (GB) to find the space generated by atomic rearrangement, although it is difficult to diffuse in the Σ3 (111) and Σ5 (100) grain boundaries. Moreover, applied strain creates extra spaces in the lattice that can facilitate the absorption of environmental species. The highly positively charged chromium and the negatively charged oxygen atoms or OH remain along the GB by forming bonds. The GB atoms selectively lose their valence electrons when dissociated atoms adsorb, indicating that the oxidation process is a possible mechanism of intergranular cracking initiation.

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Acknowledgments

Part of this work was supported by the PEACE-E Phase II program jointly supported EDF, EPRI, SSM, TEPCO, KEPCO, Tohoku EPCO, Chubu EPCO, JAPCO, HITACHI Ltd., MHI, TOSHIBA Co., and IHI.

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Authors and Affiliations

  1. Nuclear Safety Research Center, Japan Atomic Energy Agency, 2-4 Shirakata-shirane, Tokai-mura, Naka-gun, Ibaraki, 319-1195, Japan

    Nishith Kumar Das

  2. Frontier Research Initiative, New Industry Creation Hatchery Center, Tohoku University, 6-6-10, Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan

    Tetsuo Shoji

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  1. Nishith Kumar Das
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  2. Tetsuo Shoji
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Correspondence to Nishith Kumar Das.

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Das, N.K., Shoji, T. Early Stage Oxidation Initiation at Different Grain Boundaries of fcc Fe–Cr Binary Alloy: A Computational Chemistry Study. Oxid Met 79, 429–441 (2013). https://doi.org/10.1007/s11085-013-9366-2

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  • DOI: https://doi.org/10.1007/s11085-013-9366-2

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