ON COMPARISONS BETWEEN COMPUTED AND OBSERVED GRAIN BOUNDARY STRUCTURES AND PROPERTIES IN METALS

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Abstract
A detailed assessment is given of the extent to which agreement has been obtained between experimentally observed and calculated structures and/or properties of grain boundaries in metals. All of the calculations employed pair-wise interaction models. Published work as well as new results obtained by the authors are cited. Topics include : boundary "width" ; primary and secondary relaxations (i.e., grain boundary dislocations) ; magnitude of the boundary energy ; lattice translations across the boundary and atomic positions in the boundary core ; and fast diffusion in boundaries. It is concluded in general that the pair-potential modeling has been a valuable tool in grain boundary research and has often produced detailed results which are in at least semi-quantitative agreement with observations. However, in some cases the agreement is poor and, as might be expected, it is clear that the technique is not capable of producing realistic results in all cases. Various problems are pointed out and discussed

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