Atomistic insights into solid solution strengthening: size misfit versus stiffness misfit

TL;DR

This study uses computational simulations to systematically explore how atomic size and elastic stiffness misfits influence solid solution strengthening, revealing that stiffness misfit can be as significant as size misfit and that their interactions can be synergistic or antagonistic.

Contribution

Developed a computational alchemy method to vary size and stiffness misfits independently, providing new insights into their roles in alloy strengthening beyond traditional theories.

Findings

Stiffness misfit can contribute to strengthening as much as size misfit.

Misfit interactions can be synergistic or antagonistic depending on their combination.

Alchemical models explore a wider parameter space than real alloys.

Abstract

Used for centuries to enhance mechanical properties of materials, solid solution strengthening (SSS) is a classical metallurgical method in which small amounts of impurity elements are added to a base metal. Developed for dilute alloys, classical theories of SSS are presently challenged by the ongoing explosive development of complex concentrated alloys (CCA) in which all component elements are present in nearly equal fractions. Here we develop a method of computational alchemy in which interatomic interactions are modified to continuously and systematically vary two key parameters defining SSS, atomic size misfit and elastic stiffness misfit, over a maximally wide range of misfit values. The resulting model alloys are subjected to massive Molecular Dynamics simulations reproducing full complexity of plastic strength response in concentrated single-phase body-centered cubic solid solutions. At variance with views prevailing in the literature, our computational experiments show that stiffness misfit can contribute to SSS on par if not more than size misfit. Furthermore, depending on exactly how they are combined, the two misfits can result in synergistic or antagonistic effect on alloy strengthening. In contrast to real CCAs in which every constituent element comes with its specific combination of atomic size and elastic stiffness, our alchemical model alloys sample the space of misfit parameters continuously thus augmenting the much more constrained and inevitably spotty experimental exploration of the CCA design space. Taking advantage of unique to our approach ability to define alloy misfit parameters, our computational study demonstrates how useful insights can be gained from intentionally unrealistic alchemical models. Rather than practical recommendation for alloy design, our computational experiments should be regarded as a proving ground for further SSS theory development.