• Yildiz, Bilge (Department of Nuclear Science and Engineering, Massachusetts Institute of Technology) ;
  • Nikiforova, Anna (Department of Nuclear Science and Engineering, Massachusetts Institute of Technology) ;
  • Yip, Sidney (Department of Nuclear Science and Engineering and Department of Materials Science and Engineering Massachusetts Institute of Technology)
  • Published : 2009.02.28


The use of multi scale modeling concepts and simulation techniques to study the destabilization of an ultrathin layer of oxide interface between a metal substrate and the surrounding environment is considered. Of particular interest are chemo-mechanical behavior of this interface in the context of a molecular-level description of stress corrosion cracking. Motivated by our previous molecular dynamics simulations of unit processes in materials strength and toughness, we examine the challenges of dealing with chemical reactivity on an equal footing with mechanical deformation, (a) understanding electron transfer processes using first-principles methods, (b) modeling cation transport and associated charged defect migration kinetics, and (c) simulation of pit nucleation and intergranular deformation to initiate the breakdown of the oxide interlayer. These problems illustrate a level of multi-scale complexity that would be practically impossible to attack by other means; they also point to a perspective framework that could guide future research in the broad computational science community.


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