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Structure and Stability of Grain Boundaries in Molybdenum with Segregated Carbon Impurities

Published online by Cambridge University Press:  15 February 2011

R. Janisch ,
T. Ochs ,
A. Merkle  and
C. Elsässer
R. Janisch
Affiliation:
Max-Planck-lnstitut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany
T. Ochs
Affiliation:
Max-Planck-lnstitut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany
A. Merkle
Affiliation:
Max-Planck-lnstitut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany
C. Elsässer
Affiliation:
Max-Planck-lnstitut für Metallforschung, Seestrasse 92, D-70174 Stuttgart, Germany
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Abstract

The segregation of interstitial impurities to symmetrical tilt grain boundaries (STGB) in bodycentered cubic transition metals is studied by means of ab-initio electronic-structure calculations based on the local density functional theory (LDFT). Segregation energies as well as changes in atomic and electronic structures at the ΣE5 (310) [001] STGB in Mo caused by segregated interstitial C atoms are investigated. The results are compared to LDFT data obtained previously for the pure Σ5 (310) [001] STGB in Mo. Energetic stabilities and structural parameters calculated ab initio for several crystalline Molybdenum Carbide phases with cubic, tetragonal or hexagonal symmetries and different compositions, MoCx, are reported and compared to recent high-resolution transmission electron microscopy (HRTEM) observations of MoCx, intergranular films and precipitates formed by C segregation to a Σ5 (310) [001] STGB in a Mo bicrystal.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 578: Symposia A/C – Multiscale Phenomena in Materials - Experiments in Modeling , 1999 , 405
Copyright
Copyright © Materials Research Society 2000

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References

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