Abstract
In this research project we carry out theoretical, computer modeling, studies of the atomic structure of grain boundaries in binary alloys. Both ordered and disordered alloys are investigated. The goal is to analyze those structural, chemical and electronic features that distinguish alloys from pure metals and are responsible for remarkably different intergranular fracture behavior of alloys when compared with pure metals. The most important phenomenon is, of course, segregation and related structural changes in the boundary region. When studying segregation phenomena copper-bismuth is a very suitable model system since bismuth segregation occurs readily, leads to boundary faceting and thus to remarkable changes in the boundary structure, as well as to a very strong embrittlement. Our recent research concentrated on the investigation of the structure of {Sigma} = 3 (111)/(11{bar 1}) facets formed during segregation from boundaries which were originally curved.
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