Effects of Mn additions on the P embrittlement of the Fe grain boundary
作者： Lieping Zhong , Ruqian Wu , A. J. Freeman , G. B. Olson
DOI: 10.1103/PHYSREVB.55.11133
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摘要: To achieve an electronic level understanding of intergranular embrittlement and its control in steel, the first principles full potential linearized augmented plane wave method atomic force approach are used to investigate effect Mn additions P impurities on energetics underlying properties both Fe grain boundary (GB) corresponding fracture surface (FS). The calculated binding-energy difference is +0.17 eV/adatom for P/Fe binary system, agreement with observed potency. also found contribute a direct embrittling +0.20 eV/adatom, associated stronger Mn-Fe chemical bonding FS environment. computed (P+Mn)/Fe ternary system increased +0.40 consistent experimental evidence that facilitates boundary. origin enhanced attributed strengthened in-plane P-Mn interaction, which makes impurity interact more isotropically surrounding atoms GB FS.
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