A Molecular Orbital Model of Intergranular Embrittlement.
MASSACHUSETTS INST OF TECH CAMBRIDGE CENTER FOR MATERIALS SCIENCE AND ENGINEERING
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A current atomistic model for intergranular embrittlement is reviewed. It is argued that this model is incomplete and cannot explain the observed sudden onset of embrittlement at critical grain boundary concentrations of segregated impurities. It is suggested that the existence of chemical bonds lying within the grain boundary and parallel to it would complete the model. SCF-Xalpha-SW molecular orbital calculations have been performed on a cluster designed to model the impurity-impurity interactions within a grain boundary. The results of these calculations indicate that these interactions are present and provide a basis for understanding the qualitative features of intergranular embrittlement.
- Inorganic Chemistry
- Atomic and Molecular Physics and Spectroscopy