Influence of carbon, nitrogen and oxygen impurities on the ductility and electronic properties of fcc iridium: First-principles study

Unusual changes in mechanical and electronic properties of fcc Ir in the presence of light sp elements (carbon, nitrogen and oxygen) as interstitial impurities have been predicted. By means of the ab initio calculations we found that, in contrast to the majority of other d metals, the ductility of iridium increases in the presence of the above impurities simultaneously with its “metallization” — owing to appreciable growth of the near-Fermi density of states.