Novel simulation methodologies for accelerated knowledge-based materials design.

Ab initio electronic structure theory is known as a useful tool for prediction of materials properties. However, until recently majority of simulations dealt with calculations at zero temperature that employ local or semi-local functionals. We present new methodological solutions, which go beyond this approach and explicitly take into account many-electron and finite temperature effects. Basic ideas behind the generalization of the Temperature Dependent Effective Potential (TDEP) method for the treatment of solid solutions [1], as well as its combination with Disordered Local Moment Molecular Dynamics (DLM-MD) [2] are introduced, and their capability is demonstrated in simulations of multicomponent nitride alloys for hard-coating applications. We show that state-of-the-art computer simulations can be used for accelerated knowledge-based materials design [3].
[1] N. Shulumba, et al., Phys. Rev. Lett. 117, 205502 (2016).
[2] N. Shulumba, et al., Phys. Rev. B 89, 174108 (2014).
[3] H. Fashandi, et al., Nature Materials 16, 814 (2017).