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Journal of Chemistry
Volume 2017, Article ID 7039436, 8 pages
Research Article

Stress Concentration in the Bulk Cr2O3: Effects of Temperature and Point Defects

1Chimie ParisTech, PSL Research University, CNRS, Institut de Recherche de Chimie Paris (IRCP), 11 rue Pierre et Marie Curie, 75005 Paris, France
2Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4–6, 53115 Bonn, Germany
3EDF R&D, Centre des Renardières, route de Sens, 77818 Moret-sur-Loing, France

Correspondence should be addressed to Mazharul M. Islam; ed.nnob-inu.hcht@malsi-anar

Received 12 February 2017; Accepted 4 April 2017; Published 24 April 2017

Academic Editor: Jae Ryang Hahn

Copyright © 2017 Mazharul M. Islam et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Modeling the growth and failure of passive oxide films formed on stainless steels is of general interest for the use of stainless steel as structural material and of special interest in the context of life time extension of light water reactors in nuclear power plants. Using the approach, a theoretical investigation on the resistance to failure of the chromium-rich inner oxide layer formed at the surface of chromium-containing austenitic alloys (stainless steel and nickel based alloys) has been performed. The investigations were done for periodic bulk models. The data at the atomic scale were extrapolated by using the Universal Binding Energy Relationships (UBERs) model in order to estimate the mechanical behavior of a 10 μm thick oxide scale. The calculated stress values are in good agreement with experiments. Tensile stress for the bulk chromia was observed. The effects of temperature and structural defects on cracking were investigated. The possibility of cracking intensifies at high temperature compared to 0 K investigations. Higher susceptibility to cracking was observed in presence of defects compared to nondefective oxide, in agreement with experimental observation.