Advanced Study Group Ab Initio Based Modelling (ABM)
Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress
D. Ma, M. Friák, J. von Pezold, J. Neugebauer, D. Raabe.
Acta Materialia, 98, 367-376, (2015)
We identify and analyze general trends governing solid solution strengthening in binary alloys containing solutes across the Periodic table using quantum-mechanical calculations. Here we present calculations for the model system of Al binary solid solutions. The identified trends originate from an approximately parabolic dependence of two strengthening parameters to quantitatively predict the solid solution strengthening effect, i.e. the volume and slip misfit parameters. The volume misfit parameter shows a minimum (concave-up behavior) as a function of the solute element group number in the periodic table, whereas the slip misfit parameter shows a maximum (concave-down behavior). By analyzing reported data, a similar trend is also found in Ni and Mg (basal slip) binary systems. Hence, these two strengthening parameters are strongly anti-correlated, which can be understood in terms of the Fermi level shift in the framework of free electron model. The chemical trends identified in this study enable a rapid and efficient identification of the solutes that provide optimum solid–solution strengthening. The approach described here may thus serve as basis for ab initio guided metallurgical materials design.