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Ab-Initio Determination of the Atomic Structure of Symmetrical Tilt Grain Boundaries in BCC Transition Metals

Published online by Cambridge University Press:  10 February 2011

C. Elsässer ,
O. Beck ,
T. Ochs  and
B. Meyer
C. Elsässer
Affiliation:
Max-Planck-Institut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany
O. Beck
Affiliation:
Max-Planck-Institut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany
T. Ochs
Affiliation:
Max-Planck-Institut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany
B. Meyer
Affiliation:
Max-Planck-Institut für Metallforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
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Abstract

Atomistic simulations of grain-boundary structures in body-centered cubic transition metals have revealed that angle-dependent contributions to interatomic interactions are essential. Unfortunately, the results of presently available empirical many-body potentials are not yet always sufficiently reliable for quantitative theoretical predictions of grain-boundary structures, which are consistent with experimental observations, e.g. by high-resolution transmission electron microscopy.

Ab-initio electronic-structure calculations based on the local-density-functional theory offer the possibility to determine accurately the microscopic structures of special, high-symmetry grain boundaries, which can be used as data bases for the improvement of empirical many-body potentials. Such ab-initio calculations, with a mixed-basis pseudopotential method and grain-boundary supercells, are presented for Σ5 (310) [001] 36.87° symmetrical tilt grain boundaries in Niobium and Molybdenum.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 121
Copyright
Copyright © Materials Research Society 1998

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References

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