Strategies for materials design from atomistic simulations

The ever increasing power of digital computers and the maturity of atomistic simulation tools based on first principles calculations and molecular mechanics provide a unique opportunity to design new materials for engineering applications in silico. The main limitation is often found in the need to deal with much larger length scales and longer time scales than those allowed by atomistic simulations and, thus, novel strategies are required.

In this talk, several strategies to design materials from atomistic simulations for various engineering applications are reviewed. They include the predictions of phase diagrams of different alloys of technological interest from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy as well as magnetism, the simulation of precipitation hardening due to the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys as well as the search for new intermetallic catalysts for the hydrogen evolution reaction and the oxygen reduction reaction from first principles simulations and machine learning tools.