The purpose of the current project is to build up new competence in Sweden in the field of computer-aided simulations of materials, an area where a rapid and extensive development is taking place internationally. The main goal will be to achieve a deep understanding of the behaviour of advanced metallic alloys under equilibrium and non-equilibrium conditions at the fundamental level by studying their electronic and atomic structure using the most modern and advanced computational methods. This will enable us to establish a set of materials parameters and composition-structure-property relations that are needed for materials optimization.
The research will be focused on fundamental technological properties related to lattice defects in advanced metallic alloys (high-performance steels, superalloys, refractory materials) and alloy phases (solid solutions, intermetallic compounds), which will be studied by means of first-principles calculations combined with atomistic simulations and continuum modelling.
Ab initio, Defects, Alloys, Multiscale problems, Metals, Thermodynamic properties, Electron structure