Computational Modeling of Industrially Relevant Materials
Title: Computational Modeling of Industrially Relevant Materials
SNIC Project: SNIC 2014/1-207
Project Type: SNAC Medium
Principal Investigator: Pavel Korzhavyi <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2014-07-31 – 2015-01-01
Classification: 10304 10402 20506


The project is concerned with theoretical and computational studies of industrially relevant materials starting from their electronic and atomic structure and involving all the relevant length- and time-scales. The main goal is to investigate defects (from 0D point defects to 2D planar defects such as surfaces and interfaces), defect interactions, and defect arrangements in the main phases of industrially relevant materials such as steels, aluminum and copper alloys, and ceramic materials. These studies are to provide data on the atomic-level structures and mechanisms that are important for understanding and controlling the thermodynamic, mechanical, and kinetic properties of the studied materials. We adopt a multiscale modeling approach which is based on quantum mechanics and statistical physics, for modeling at the electronic and atomic levels, and is coupled to semi-discrete and continuum methods to extend the modeling to longer length- and time-scales.