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Published online by Cambridge University Press: 26 February 2011
Various modeling techniques have been used to study the structure of grain boundaries in ordered compounds, particularly Ni3Al. The techniques include computer simulation, group theoretical analysis and the cluster variation method for high temperature effects. A multiplicity of possible grain boundary structures was analyzed for different misorientations and grain boundary plane location. 1The influence of several alloy properties like atomic size differences and deviation from stochiometry on the occurrence of these different structures is analyzed. The implications of these results for grain boundary misorientation distribution, grain boundary plane location and faceting behavior are discussed and compared to experimental findings. The possibility of orderdisorder transitions in the grain boundary region is also discussed.