Ab-initio Calculations for the Design of Functional Nanoscale Thin Film Materials
Title: Ab-initio Calculations for the Design of Functional Nanoscale Thin Film Materials
SNIC Project: SNIC 2014/8-16
Project Type: SNAC Large
Principal Investigator: Lars Hultman <larhu@ifm.liu.se>
Affiliation: Linköpings universitet
Duration: 2014-07-01 – 2015-07-01
Classification: 10304 20501
Homepage: http://www.ifm.liu.se/materialphysics/thinfilm/


We apply for a large scale SNAC allocation of super computer resources to carry out the computational part of the Thin Film Physics and materials science research at Linköping University. We have demonstrated over a number of years that we use allocated resources in an efficient and productive manner resulting in a large number of scientific publications as well as recognition in the form of grants from VR, VINNOVA, EU, Linköping University, Swedish Government, KAW foundation, and more. Our computational group has increased considerably during the last years as have our scientific output. Due to more advanced computational methods, in particular ab-initio molecular dynamics, limitations in supercomputer allocations will become an issue for us. We thus request increases in allocations in line with what is given to other large-scale projects. The coming allocation period we will concentrate our efforts around these areas: Phase stability and properties of new ceramic alloys and nanostructures. Phase stability of MgN-containing alloys. Mixing thermodynamics of (Sc,Cr)N alloys for thermoelectric energy harvesting. Design of mechanical properties of VN-based alloys including stoichiometry effects. Theoretical spectroscopy of multilayers and nanostructures to be compared with experiments. Surface mobility and kinetics of growth in multicomponent nitrides. Diffusion barriers at the disordered surface of ZrAlN, HfAlN systems will be studied using first-principles calculations to obtain understanding of the growth process of metastable nitride alloys. Ab-initio molecular dynamics and classical molecular dynamics will be employed to model thin film growth and grain boundaries of TiN. Investigation of novel magnetic MAX-phases. We will follow up our brake-through in the area of magnetic MAX-phases. We will use ab-initio calculations to search for optimal compositions for magnetism as well as desired electronic and mechanical properties in these nanolaminated structures, e.g., containing Mn and Mo. Theoretical investigations of topologically disordered ceramics. We will investigate the structure, electronic structure and mechanical properties of highly disordered, amorphous boron carbide and CrCx using ab-initio molecular dynamics and stochastic quenching. The results will be interpreted in close collaboration with experimental investigations. We hope for your continued support.