Journal
ACTA MATERIALIA
Volume 115, Issue -, Pages 259-268Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2016.04.058
Keywords
Grain boundary segregation; Grain boundary cohesion; First-principles calculation; Atomic structure; Steel
Funding
- Research Fund for Coal and Steel [RFSR-CT-2012-00017]
- project 'Damage Tolerant Microstructures in Steel'
- Thyssen-Krupp Steel Europe AG
- Benteler Steel Tube GmbH
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Segregation of light elements can profoundly affect the energies and cohesive properties of grain boundaries. First-principles calculations have been performed to determine the carbon solution energies and cohesive properties of three different grain boundaries in presence of carbon. It is demonstrated that the most stable segregation sites possess the greatest coordination number and maximum Fe-C nearest neighbor distance. Thereby a geometric criterion for predicting the segregation sites is suggested. Open grain boundary structures are shown to be more attractive to C atoms than the compact grain boundary structure, vacancies and dislocations, and C segregation at open grain boundaries decreases the grain boundary energy. The theoretical fracture strength of grain boundaries increases with C concentration and tend to similar values for certain areal concentrations irrespective of the grain boundary structures. This implies that the maximum fracture strength of a grain boundary depends on the maximum C areal concentration it can accommodate. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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