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Atomic-Level Stresses at Interfaces and their Effect on Solute Segregation

Segregation of a solute species to a grain boundary is known to be dependent on many factors, including strain, chemistry and crystal structure. We attempt to make general statements about the relationship of segregation to the stress calculated on an atomic scale. We find a relationship between local stress and segregation, but also show that the traditional definition for stress at an atomic site is only part of the influence of stress on segregation phenomena.