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Never ending sage of a simple boundary

: Mrovec, M.; Ochs, T.; Elsässer, C.; Vitek, V.; Nguyen-Manh, D.; Pettifor, D.G.

Zeitschrift für Metallkunde 94 (2003), No.3, pp.244-249
ISSN: 0044-3093
ISSN: 0179-4841
Journal Article
Fraunhofer IWM ()
Body-centered cubic metal; grain boundary; computer modelling; Ab initio and semi-empirical scheme

The structure and associated translational states of the  = 3(112) symmetrical tilt grain boundary in niobium and molybdenum are investigated theoretically by three distinct computational methods. The results are compared with those of previous theoretical studies as well as with transmission electron microscopy observations. It was found that for this grain boundary, when fully relaxed, two possible translation states reflection and sheared are energetically almost degenerate in the two transition metals studied and thus comparison with experiments is ambivalent. This prevents the  = 3(112) boundary from being a suitable benchmark for validations of semiempirical theoretical models of interatomic interactions.