A comparison of mechanical properties between Al and Al3Mg

Abstract

On the basis of first principles calculations, we have calculated the elastic properties, stress–strain relations, ideal tensile strengths, ideal shear strengths, and the ideal compressed strengths of Al and Al3Mg. The stress–strain relations of Al3Mg are strikingly similar to those of Al, indicating that the crystal structure appears to be more important than the identity of the individual atoms during uniaxial deformation. Al3Mg is found to have larger moduli and higher strengths than Al but less ductile than Al. So Al3Mg is expected to be a harder material, consistent with its exploitation in Al precipitate-hardening mechanisms. The calculated elastic properties, tensile strengths and shear strengths of Al are consistent with experimental values or previous theoretical results. We also use another method (molecular dynamics (MD) simulations) to recalculate elastic constants, ideal tensile and compressed strength of Al3Mg for checking and comparing. We find that the results obtained by the two methods agree well with each other. The failure modes under uniaxial [Formula: see text] tension are also explored for Al and Al3Mg. Our calculations confirm that Al fail by shear and predict that Al3Mg also fail by shear.