Keynote
THEORETICAL SIMULATIONS OF MATERIALS PROPERTIES FOR ACCELERATED KNOWLEDGE-BASED MATERIALS DESIGN

Ab initio electronic structure theory is known as a useful tool for prediction of materials properties, for their understanding, as well as for determination of parameters employed in higher-level modeling. We show that state-of-the-art computer simulations can be used for accelerated knowledge-based materials design. Moreover, the theory is constantly developing, allowing for a solution of increasingly challenging tasks. In particular, until recently majority of simulations dealt with calculations in the framework of density functional theory (DFT) with local or semi-local functionals carried out at zero temperature. In this talk, we present new methodological solutions, which go beyond this approach and explicitly take into account many-electron and finite temperature effects. The capabilities of the Dynamical Mean Field Theory is demonstrated in applications for transition metals, Os [1] and Fe [2]. Basic ideas behind the generalization of the Temperature Dependent Effective Potential (TDEP) method for the treatment of solid solutions [3], as well as its combination with Disordered Local Moment Molecular Dynamics (DLM-MD) [4] are introduced. Applications include Ti and Ti-based alloys, as well as alloys of transition metal nitrides. We show that state-of-the-art computer simulations can be used for accelerated knowledge-based materials design [5].

[1] L. Dubrovinsky, et al., Nature 525, 226–229 (2015).

[2] L. V. Pourovskii, et al., Phys. Rev. B 90, 155120 (2014).

[3] N. Shulumba, et al., Phys. Rev. Lett. 117, 205502 (2016).

[4] N. Shulumba, et al., Phys. Rev. B 89, 174108 (2014).

[5] H. Fashandi, et al., Nature Materials 16, 814 (2017).