SYMPOSIA PAPER Published: 01 January 1992
STP24684S

Atomistic Computer Simulation of Alloy Corrosion

Source

Atomistic computer simulation is concerned with the modeling of the behavior of an alloy by modeling the dissolution of individual atoms from a section of a simulated crystal. Monte Carlo techniques are used for the construction of a random array of atoms in the crystal lattice and to decide on the behavior of individual atoms. The technique has previously proved valuable in understanding several aspects of dealloying; this paper is concerned with the extension of this work to cover the active-passive transition in binary alloys such as Fe-Cr. It is found that a very simple set of rules for estimating the dissolution probability for an individual atom can give a realistic representation of the active-passive transition. These rules are based on the concept that fully developed passivity due to the chromium content of the alloy depends on the existence of continuous chains of -Cr-O-Cr- linkages at the metal surface.

Author Information

Newman, RC
University of Manchester Institute of Science and Technology, Manchester, United Kingdom
Song, Q
University of Manchester Institute of Science and Technology, Manchester, United Kingdom
Cottis, RA
University of Manchester Institute of Science and Technology, Manchester, United Kingdom
Sieradzki, K
The Johns Hopkins University, Baltimore, MD
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Details
Developed by Committee: G01
Pages: 17–27
DOI: 10.1520/STP24684S
ISBN-EB: 978-0-8031-5210-6
ISBN-13: 978-0-8031-1473-9