Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	SNIC 2015/10-34
Project Type:	SNIC Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2015-07-01 – 2016-07-01
Classification:	10304
Homepage:	http://www.ifm.liu.se/theomod/theophys/
Keywords:

Abstract

Successful development of our SNIC project "Electronic theory of materials properties: from fundamental understanding towards materials design" during last years made us confident that the traditional theoretical approach directed primarily towards an explanation of earlier experimental findings should receive a new dimension provided by an opportunity of predictive computational materials design. Within this project, we will obtain qualitatively new knowledge on the behavior of elemental materials, their alloys and compounds by greatly enhancing the range of variation of external parameters, disclosing fundamental structure-property relations and addressing the key challenge of the knowledge-based materials design, a definition of reliable search targets, so-called descriptors. We will develop the foundation for a paradigm shift within materials development, turning predictive theoretical search into a natural first step of the design process, and exploring the emerging concept of high-throughput computational processing. The proposed project will proceed along two principal directions. First, we will develop new competence and simulation tools considering model systems, pure elements, alloys and ordered compound. Then we will transfer the competence to the materials science community addressing in our studies complex bulk and nanostructured materials. Considering pure elements, we will investigate a novel type of electronic transition, the core level crossing (CLC) transition, which has just been discovered by us in Os compressed above 750 GPa. Moreover, including the anharmonic effects of lattice vibrations in the framework of our TDEP method, we will contribute to creating highly reliable thermodynamic databases for materials design. Considering Fe, Co, and Ni, we will investigate importance magnetic and correlation effects in studies of matter at extreme conditions. For transition metal alloys we will carry out simulations of the phase stability and elastic properties at finite temperature. Considering NiO, we will investigate physics of the Mott transition. In terms of the competence transfer, we will continue to investigate multifunctional transition metal nitrides, proceed further with our research on engineering advanced graphene-based materials, study pressure-temperature-composition relations for Fe-C and Fe-H systems. The transfer the knowledge in the form of predictions of novel materials and phenomena to the broad materials science community and to industry will occur via our numerous collaborations with leading experimental environments.