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Molecular dynamics simulations of surface oxidation and of surface slip irreversibility under fatigue in oxygen environment

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Abstract

Atomistic simulations are carried out to analyze the influence of oxygen environment on nickel and copper surface roughness and notch initiation. The early stages of oxidation of nickel and copper surfaces are first simulated and compared with experimental observations. Various oxygen superstructures observed on metal surfaces are reproduced as well as the nucleation of small NiO embryos. Nickel and copper surface oxidation mechanisms are different and different “oxide” nano layers are formed. None of these superficial nano layers has a major influence on the mechanical behavior of surface slips as they do not change the surface roughness fatigue evolution and micro-notch production. These atomistic results agree with experimental studies which report similar development of persistent slip band surface relief in inert and in air environment. A general model for the estimation of surface slip irreversibility is also provided and the models of environment-assisted surface relief evolution and microcrack initiation are revisited.

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ACKNOWLEDGMENTS

Prof. H. Mughrabi is gratefully acknowledged for his participation to the board of the Ph.D. defense of Z. Fan. The authors thank Dr. Frédéric Wiame for useful discussions about metal oxidation. Computer time has been granted by the École Polytechnique through the LLR-LSI project. Z. Fan benefited from a Ph.D. grant supported by both IDEX Paris-Saclay and the CEA research program DEN/RSTB/RMATE.

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Authors and Affiliations

  1. Laboratoire des Solides Irradiés, Centre National de la Recherche Scientifique, Commissariat á l’Énergie Atomique et aux Énergies Alternatives, École Polytechnique, Université Paris-Saclay, Palaiseau, 91128, France

    Zhengxuan Fan & Olivier Hardouin Duparc

  2. Directions Énergie Nucléaire, Département des Matériaux Nucléaires, Service de Recherche de Métallurgie Appliquée, Commissariat á l’Énergie Atomique et aux Énergies Alternatives, Université Paris-Saclay, Gif sur Yvette, 91190, France

    Zhengxuan Fan & Maxime Sauzay

  3. Institut de Recherche de Chimie Paris, Chimie ParisTech, Centre National de la Recherche Scientifique, Paris Sciences & Lettres Research University, Paris, 75005, France

    Boubakar Diawara

  4. Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, Pennsylvania, 16801, USA

    Adri C. T. van Duin

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  1. Zhengxuan Fan
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  2. Olivier Hardouin Duparc
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  3. Maxime Sauzay
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Correspondence to Olivier Hardouin Duparc.

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Fan, Z., Duparc, O.H., Sauzay, M. et al. Molecular dynamics simulations of surface oxidation and of surface slip irreversibility under fatigue in oxygen environment. Journal of Materials Research 32, 4327–4341 (2017). https://doi.org/10.1557/jmr.2017.400

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