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The mechanical shear behavior of Al single crystals and grain boundaries
To investigate the mechanical shear properties of interfaces in metals, we have determined the c-surfaces of different special tilt and twist grain boundaries in aluminum by means of ab initio calculations. From the c-surfaces, we obtained minimum energy paths and barriers, as well as the theoretical shear strength. For the [110] tilt grain boundaries, there is a pronounced easy-sliding direction along the tilt axis. The theoretical shear strength scales with the height of the slip barrier and exhibits a relation with the misorientation angle: the closer the angle to 90, the higher the shear stress. There is no simple relationship with the periodicity of the grain boundary, i.e., the R value or the grain boundary energy.