A survey of ab-initio calculations shows that segregation-induced grain boundary embrittlement is predicted by bond-breaking arguments
作者： Michael A. Gibson , Christopher A. Schuh
DOI: 10.1016/J.SCRIPTAMAT.2015.09.041
关键词: Cohesion (geology) 、 Ab initio quantum chemistry methods 、 Crystallography 、 Embrittlement 、 Fracture (geology) 、 Crystal structure 、 Atomic radius 、 Grain boundary 、 Boundary (topology) 、 Condensed matter physics 、 Materials science
摘要: Abstract The segregation of solute atoms to grain boundaries can have a large influence on the mechanical behavior polycrystals, particularly in metallic alloys. An overview 400 calculations solute-induced changes boundary cohesion from 81 separate studies quantitatively demonstrates that majority variation is explained by simple bond-breaking arguments. This trend robust crystal structure and computational methods. secondary contributions embrittlement other mechanisms, such as atomic size effects charge transfer, are quantified discussed well.
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