The atomic structure of large-angle grain boundaries Sigma 5 and Sigma 13 in {rm YBa₂Cu₃O_{7-δ}} and their transport properties

We present the results of a computer simulation of the atomic structures of large-angle symmetrical tilt grain boundaries (GBs) $\Sigma 5$ (misorientation angles $\q{36.87}{^{\circ}}$ and $\q{53.13}{^{\circ}}$), $\Sigma 13$ (misorientation angles $\q{22.62}{^{\circ}}$ and $\q{67.38}{^{\circ}}$). The critical strain level $\epsilon_{crit}$ criterion (phenomenological criterion) of Chisholm and Pennycook is applied to the computer simulation data to estimate the thickness of the nonsuperconducting layer ${\rm h_n}$ enveloping the grain boundaries. The ${\rm h_n}$ is estimated also by a bond-valence-sum analysis. We propose that the phenomenological criterion is caused by the change of the bond lengths and valence of atoms in the GB structure on the atomic level. The macro- and micro- approaches become consistent if the $\epsilon_{crit}$ is greater than in earlier papers. It is predicted that the symmetrical tilt GB $\Sigma5$ $\theta = \q{53.13}{^{\circ}}$ should demonstrate a largest critical current across the boundary.