Ab-initio tensile tests of Al bulk crystals and grain boundaries: on the universality of mechanical behaviour

Abstract

We have performed ab-initio tensile tests of bulk Al along different tensile axes, as well as perpendicular to different grain boundaries to determine mechanical properties such as interface energy, work of separation and theoretical strength. We show that all the different investigated geometries exhibit energy-displacement curves that can be brought into coincidence in the spirit of the well known universal binding energy relationship curve. This simplifies significantly the calculation of ab-initio tensile strengths for the whole parameter space of grain boundaries.