The theoretical shear strength of fcc crystals under superimposed triaxial stress

Abstract The influence of a triaxial stress applied normally to shear planes and shear direction during affine shear deformation of face-centered cubic crystals on the theoretical shear strength is studied for the 〈 1 1 2 ¯ 〉 { 1 1 1 } shear system using first-principles methods. The applied relaxation procedure guarantees that the modeled system is subjected to a superposition of shear, normal and in-plane stresses with individually adjustable in-plane and normal stress values. The theoretical shear strengths of individual elements prove to be qualitatively different functions of the superimposed stresses. In the special case of hydrostatic loading, however, these functions are qualitatively uniform. This behavior is discussed in terms of the electronic structure.