Mechanical Instability and Ideal Shear Strength of Transition Metal Carbides and Nitrides

Abstract

The ideal shear strength of transition metal carbides and nitrides is calculated with the use of the ab initio pseudopotential density functional method. The microscopic mechanism that limits the ideal strength is studied using full atomic and structural relaxation and the results of electronic structure calculations. It is shown that plasticity in perfect crystals can be triggered by electronic instabilities at finite strains. Our study explicitly demonstrates that the ideal strength in these materials is limited by the elastic instability which is in turn initiated by electronic instabilities. The potential application of alloy hardening due to the onset of instabilities at different strains is also discussed.