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

Published online by Cambridge University Press:  30 October 2017

Zhengxuan Fan ,
Olivier Hardouin Duparc Open the ORCID record for Olivier Hardouin Duparc [Opens in a new window] ,
Maxime Sauzay ,
Boubakar Diawara  and
Adri C.T. van Duin
Zhengxuan Fan
Affiliation:
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; and 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
Olivier Hardouin Duparc*
Affiliation:
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
Maxime Sauzay
Affiliation:
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
Boubakar Diawara
Affiliation:
Institut de Recherche de Chimie Paris, Chimie ParisTech, Centre National de la Recherche Scientifique, Paris Sciences & Lettres Research University, Paris 75005, France
Adri C.T. van Duin
Affiliation:
Department of Mechanical and Nuclear Engineering, Pennsylvania State University, Pennsylvania 16801, USA
*
a)Address all correspondence to this author. e-mail: [email protected].
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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.

Keywords

fatigueoxidationsimulation
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 23: Focus Issue: Mechanical Properties and Microstructure of Advanced Metallic Alloys—in Honor of Prof. Haël Mughrabi PART A , 14 December 2017 , pp. 4327 - 4341
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Gunther Eggeler

References

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