First-principles sliding simulation of Al-terminated ?13 pyramidal twin grain boundary in a-Al_2O_3

摘要

In the original article [1], shear stresses shown in Figure 2b and Table 2 were 10 times smaller than proper values. This error originated from a unit conversion mistake: when shear stress was calculated from displacement-GB energy change curve, a nm rather than an a,, unit was used for displacement. Corrected figure and table are shown here. Accordingly, the sentence on p. 161 of the original article is corrected to "Similarly, it was also found that the accuracy of the calculated shear modulus is better than about 10% of absolute values, which is within the standard error of GGA to calculate the elastic constants".