Objective Most of the technological materials have been developed by very expensive and cumbersome trial and error methods. On the other hand, computer based theoretical design of advanced materials is an area where rapid and extensive developments are taking place. Within my group new theoretical tools have now been established which are extremely well suited to the study of complex materials. In this approach basic quantum mechanical theories are used to describe fundamental properties of alloys and compounds. The utilization of such calculations to investigate possible optimizations of certain key properties represents a major departure from the traditional design philosophy. The purpose of my project is to build up a new competence in the field of computer-aided simulations of advanced materials. The main goal will be to achieve a deep understanding of the behaviour of complex metallic systems under equilibrium and non-equilibrium conditions at the atomic level by studying their electronic, magnetic 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 defects in advanced metallic alloys (high-performance steels, superalloys, and refractory, energy related and geochemical materials) and alloy phases (solid solutions, intermetallic compounds), which will be studied by means of parameter free atomistic simulations combined with continuum modelling. As a first example, we will study the Fe-Cr system, which is of great interest to industry as well as in connection to nuclear waste. The Fe-Cr-Ni system will form another large group of materials under the aegis of this project. Special emphasis will also be placed on those Fe-alloys which exist under extreme conditions and are possible candidates for the Earth core. Fields of science engineering and technologyother engineering and technologiesnuclear engineeringnuclear waste managementnatural sciencescomputer and information sciencescomputational sciencehumanitiesphilosophy, ethics and religionphilosophy Keywords alloys first-principles theory magnetism Programme(s) FP7-IDEAS-ERC - Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Topic(s) ERC-AG-PE5 - ERC Advanced Grant - Materials and Synthesis Call for proposal ERC-2008-AdG See other projects for this call Funding Scheme ERC-AG - ERC Advanced Grant Host institution KUNGLIGA TEKNISKA HOEGSKOLAN EU contribution € 2 000 000,00 Address BRINELLVAGEN 8 100 44 Stockholm Sweden See on map Region Östra Sverige Stockholm Stockholms län Activity type Higher or Secondary Education Establishments Principal investigator Börje Johansson (Prof.) Administrative Contact Eva Sunden (Ms.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data Beneficiaries (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all KUNGLIGA TEKNISKA HOEGSKOLAN Sweden EU contribution € 2 000 000,00 Address BRINELLVAGEN 8 100 44 Stockholm See on map Region Östra Sverige Stockholm Stockholms län Activity type Higher or Secondary Education Establishments Principal investigator Börje Johansson (Prof.) Administrative Contact Eva Sunden (Ms.) Links Contact the organisation Opens in new window Website Opens in new window Total cost No data
