Ab initio calculations for industrial materials engineering: successes and challenges

Abstract

Computational materials science based on ab initio calculations has become an importantpartner to experiment. This is demonstrated here for the effect of impurities and alloyingelements on the strength of a Zr twist grain boundary, the dissociative adsorption anddiffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grainboundary and in bulk Ni, and the dependence of the work function of a TiN–HfO2 junction on the replacement of N by O atoms. In all of these cases, computations provideatomic-scale understanding as well as quantitative materials property data ofvalue to industrial research and development. There are two key challenges inapplying ab initio calculations, namely a higher accuracy in the electronic energyand the efficient exploration of large parts of the configurational space. Whileprogress in these areas is fueled by advances in computer hardware, innovativetheoretical concepts combined with systematic large-scale computations will be neededto realize the full potential of ab initio calculations for industrial applications.