Abstract
A scheme to evaluate the Griffith work of interfacial separation, 2γint, isproposed based on first principles to investigate the segregation effectson a Σ11[11̄0]/(113̄) γ-iron grain boundary. The chemical interaction of substitutionalsegregants Cr and Mn is able to enhance the cohesion of the grain boundary byanisotropic bonding, which weakens the bondings in the grain boundary plane andstrengthens those in the vertical plane. However, their structural relaxationcontributions are both detrimental to the cohesion of the grain boundary.After combining these two contributions, Cr acts as a cohesion enhancer but Mnas an embrittler. The interstitial segregants carbon and nitrogen canstrengthen the cohesion of the grain boundary by forming strong bonding withtheir neighbour Fe atoms and restraining their surrounding Fe atom relaxation.The ability of carbon and nitrogen to improve the property of the grainboundary is relative to the environment of their segregation sites. Theconsistency between the present work and the previous reports gives evidencefor the correctness of the scheme.
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