Abstract
Graphical
Highlights
Grain boundaries (GBs) are important extended defects determining a number of material properties
The crystal orbital Hamilton population (COHP) [64] and density of states (DOS) analysis based on projection of plane waves to a local basis [65] implemented in the program LOBSTER [66,67] have been used to understand the interatomic interaction in the studied systems
As we study a magnetic material, we conveniently use the value of the local magnetic moment to differentiate the GB-affected material from the bulk, but e.g. inter-layer distances in the direction perpendicular to the grain boundary can be alternatively used
Summary
Grain boundaries (GBs) are important extended defects determining a number of material properties. Properties of GBs are very sensitive to compositional changes [21,22,23,24,25,26,27,28,29,30,31,32,33]. It was found that the impurities even in very low concentrations (ppm) segregated at GBs can drastically change material properties [34,35]) They can completely suppress local magnetic moments at GBs in magnetic materials as shown by quantum-mechanical calculations for elemental Ni [36,37]
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