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Ab Initio Calculations for Industrial Materials Engineering: Successes and Challenges

Erich Wimmer, R Najafabadi, G A Young Jr., J D Ballard, T M Angeliu, J Vollmer, J J Chambers, H Niimi, J B Shaw, Clive Freeman, Mikael Christensen, Walter Wolf, and Paul Saxe
Journal of Physics: Condensed Matter vol. 22 (38) pp. 384215 (2010)

Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain boundary 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 provide atomic-scale understanding as well as quantitative materials property data of value to industrial research and development. There are two key challenges in applying ab initio calculations, namely a higher accuracy in the electronic energy and the efficient exploration of large parts of the configurational space. While progress in these areas is fueled by advances in computer hardware, innovative theoretical concepts combined with systematic large-scale computations will be needed to realize the full potential of ab initio calculations for industrial applications.