Er偏析对γ-Al/γ′-Al3Sc相界影响的第一性原理计算研究

    First-principles Calculations Study on Effects of Er Segregation on γ-Al/γ′-Al3Sc Phase Boundary

    • 摘要: 采用第一性原理计算方法研究了γ-Al/γ'-Al3Sc(Er)相界的Griffith断裂功和广义层错能,以及γ-Al/γ'-Al3Sc在不同Er偏析量下Griffith断裂功和广义层错能的变化情况。结果表明,γ-Al/γ'-Al3Sc相界的抗剪切能力优于γ-Al/γ'-Al3Er相界,而γ-Al/γ'-Al3Er相界的抗拉性能优于γ-Al/γ'-Al3Sc相界。随着γ-Al/γ'-Al3Sc相界结构中Er偏析量的增加,该相界的Griffith断裂功与广义层错能均大幅提升。进一步计算Griffith断裂功与广义层错能比值(G/B)得到,Er的偏析使γ-Al/γ'-Al3Sc相界的断裂功和抗剪切强度均升高,不同取向的γ-Al/γ'-Al3Sc相界均呈本征脆性特征,Er的偏析不改变相界的韧脆特性。本研究可为Al-Sc合金的相界性能调控以及高性能低成本稀土铝合金的成分结构设计提供参考。

       

      Abstract: The Griffith fracture work and generalized stacking fault energy of γ-Al/γ’-Al3 Sc(Er) phase boundary and the variation of Griffith fracture work and generalized stacking fault energy of γ-Al/γ’-Al3 Sc under different Er segregation were studied by the first-principles calculation method. The results show that the shear resistance of the γ-Al/γ’-Al3 Sc phase boundary is better than that of the γ-Al/γ’-Al3 Er phase boundary, while the tensile resistance of the γ-Al/γ’-Al3 Er phase boundary is better than that of the γ-Al/γ’-Al3 Sc phase boundary. With the increase of Er segregation in the γ-Al/γ’-Al3 Sc phase boundary structure, the Griffith fracture work and generalized stacking fault energy of the phase boundary are greatly improved. Further calculation of the ratio of Griffith fracture work to generalized stacking fault energy(G/B) shows that the segregation of Er increases the fracture work and shear strength of the γ-Al/γ’-Al3 Sc phase boundary. The γ-Al/γ’-Al3 Sc phase boundary with different orientations exhibits intrinsic brittleness, and the segregation of Er does not change the ductile-brittle properties of the phase boundary. The study can provide a reference for the regulation of phase boundary properties of Al-Sc alloys and the composition and structure design of high-performance and low-cost rare earth aluminum alloys.

       

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