科研之友
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摘要
Unrelaxed energies for Cu (001) twist grain boundaries (GBs) are calculated using a Modified Analytical Embedded Atom Method (MAEAM). The results show that, except zero energy at 0° (perfect crystal), a small cusp exists at a twist angle of 36.87° corresponding to &USigma; = 5, which agrees with experimental results. For other misorientations, the GB energies keep almost constant even at a twist angle as small as 1.94°. Homogeneous expansion and the expansion perpendicular to the GB plane result in obvious decrease of energy, especially the latter.
