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在密度泛函理论的框架下,采用广义梯度近似(GGA)研究了合金化元素Al,Cr在α-Fe+(210)晶界共偏析的作用.结果表明Cr提高了Fe晶界结合,为韧性杂质;而Al减弱了晶界的结合,是脆性杂质.Cr不能够彻底地消除Al的脆化作用,反而使其脆性增强.基于偏聚能分析表明Cr能有效地抑制Al偏析到晶界,提高α-Fe的力学性能.
In the framework of density functional theory, the effect of co-segregation of alloying elements Al and Cr on α-Fe + (210) grain boundaries was studied by using generalized gradient approximation (GGA). The results show that Cr improves the combination of Fe grain boundaries and is toughness Impurities and Al weaken the combination of grain boundaries, brittle impurities.Cr can not completely eliminate the embrittlement of Al, but enhance its brittleness.Based on the segregation analysis shows that Cr can effectively inhibit the segregation of Al to the grain boundaries, Improve the mechanical properties of α-Fe.