Mechanical stability of Ni and Ir under hydrostatic and uniaxial loading

Abstract

Two fcc crystals, Ni and Ir, are subjected to simulated isotropic and uniaxial tension along the direction. Their structural stability is assessed by analyzing phonon spectra that are calculated from first principles for different values of strain. A relevant analysis of elastic stability conditions is also performed. Predicted elastic instabilities correspond well to those associated with soft phonons with vanishing wavevectors. Although most of previous studies predicted that first instabilities in crystals correspond to macroscopic (elastic) instabilities, we found soft phonons of finite wavevectors at lower strains (and stresses) during both considered loadings in the crystal of Ir. Predicted instabilities were confirmed by our models of microscopic deformation.