Abstract
Cu is known as one of the harmful tramp elements in recycled Fe. In the present work, theeffects of Cu on Fe grain boundary (GB) embrittlement have been investigated byfirst-principles tensile tests. Because the Fe–Cu bonds are rather isotropic and the effectsdue to their difference in atomic size are negligibly small, the GB atomic structure prior tostraining is little changed by Cu segregation. However, the Fe–Fe bond around the Cu atomis weakened due to charge transfer from the Fe atom to the Cu atom, and premature bondbreaking occurs at the weakened Fe–Fe bond, resulting in an enhancement of GBembrittlement by Cu segregation. The s and p electrons play a vital role in the chargetransfer.
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