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

TL;DR

This study uses ab-initio tensile tests on aluminum to reveal a universal behavior in mechanical response across different geometries, simplifying the prediction of tensile strengths at the atomic level.

Contribution

It demonstrates the universality of energy-displacement curves in aluminum, enabling simplified calculations of tensile strengths for various grain boundary configurations.

Findings

Energy-displacement curves collapse onto a universal curve.

Mechanical properties are consistent across different geometries.

Simplifies ab-initio tensile strength calculations.

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.