A cost-effective and high-accuracy theoretical framework for predicting intrinsic ideal shear strength

Abstract

The traditional first-principles shear simulations based on uniform lattice deformation are generally less efficient, because each slip system needs to be calculated separately. It is desirable to develop a cost-effective and highly accurate theoretical approach for predicting the intrinsic ideal shear strength of materials. In this work, a novel theoretical method has been devised to predict the intrinsic ideal shear strength using the generalized stacking fault energy and Schmid's law. The intrinsic ideal shear strength of a specific slip system can be approximated by the critical resolved shear stress of the most plausible slip system. By utilizing generalized stacking fault energy calculations of the most plausible slip system, the ideal shear strength of all slip systems can be effectively predicted. Furthermore, understanding the activation of the most plausible slip system also contributes to revealing dislocation mechanisms, which can assist in the interpretation of experimental observations.