Ab-initio Calculations for the Design of Functional Nanoscale Thin Film Materials

Dnr:

SNIC 2017/11-5

Type:

SNAC Large

Principal Investigator:

Lars Hultman

Affiliation:

Linköpings universitet

Start Date:

2017-07-01

End Date:

2018-07-01

Primary Classification:

10304: Den kondenserade materiens fysik

Secondary Classification:

20501: Keramteknik

Webpage:

http://www.ifm.liu.se/materialphysics/thinfilm/

Allocation

Abstract

We apply for a large scale SNIC allocation of super computer resources to carry out the computational part of the Thin Film Physics division materials science research at Linköping University with more than 14 theoretical researchers active in computation. 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, SSF, EU, Linköping University, Swedish Government, KAW foundation, and more. Our computational group has increased in size and experience considerably during the last few years as have our scientific output. Due to more advanced computational methods, in particular ab-initio molecular dynamics, limitations in supercomputer allocations is an issue for us. We thus request increases in allocations in line with what is given to other large-scale projects. Our main software is VASP which is installed, optimized, scales well up to hundreds of cores, and is supported on all SNIC-centers where we apply for time. The coming allocation period we will concentrate our efforts around these areas: Design of new complex ceramic alloys. In particular boron rich alloys, borides, nitrides, and carbides will be investigated in terms of phase stability and transformations, defects, piezoelectric properties, magnetism and spectroscopic response. Theoretical results will be subject to experimental verifications. Point defect diffusion and heterogeneous structures in ceramics. We will use our developed scheme for combined classical molecular dynamics and ab-initio methods for the study interstitial diffusion in different ceramics. Design of nanolaminated materials. We develop further our recent success in predicting new layered materials, like the MAX-phases, with magnetic elements and possibility for transformation into 2D-materials. Theoretical calculations derive candidates materials in terms of stability, magnetic critical temperature and structural properties. Our project has implications for societal needs in terms of energy harvesting, protective coatings, magnetic storage media, and neutron detector constructions at the ESS in Lund. We hope for your continued support.