晶格弛豫对FCC金属层错能计算的影响

Effect of Lattice Relaxation on Calculation of Stacking Fault Energies in FCC Metals

采用改进分析型嵌入原子法(MAEAM)计算了Cu、Ag、Al、Pb等四种面心立方金属的由堆垛层错引起的多层弛豫以及堆垛层错能.计算结果表明,四种金属中由层错导致的晶格弛豫方式都一样,既层错发生处的4个{111}晶面间膨胀,而其他晶面间距被不同程度的压缩;不同的金属其晶格弛豫对层错能的影响不同.晶格弛豫对金属层错能计算的影响不能简单的予以忽略.

The multilayer relaxations of FCC metals Cu, Ag, A1 and Pb resulted by the Stacking Fault, and their Stacking Fault Energies, have been calculated by using the modified atom-embedded a- nalysis method （MAEAM）. The results show that, the models of lattice relaxations resulted by stacking fault are alike in these 4 metals. That is the 4 {111} plane＇s space will expand, and other plane＇s space will reduce differently, The lattice relaxation＇s effects on calculating of stacking fault energy are different. So when calculating the stacking fault energies, the effect of lattice relaxation should not be neglected arbitrarily.