Title:	Ab-initio Calculations for the Design of Functional Nanoscale Thin Film Materials
DNr:	SNIC 2021/1-3
Project Type:	SNIC Large Compute
Principal Investigator:	Lars Hultman <larhu@ifm.liu.se>
Affiliation:	Linköpings universitet
Duration:	2021-07-01 – 2022-07-01
Classification:	10304 20501
Homepage:	https://liu.se/en/organisation/liu/ifm/tunnf
Keywords:

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 17 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, Swedish Energy Agency, 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. In 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, carbides, and oxides 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 and multiple boride-based materials, 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. This year we will continue our broad study to identify 2D materials which could be derived from experimentally known 3D materials. Crystal structures for 3D materials will be extracted from various databases. We will develop tools for analyzing the structural topology and possibilities for transformation from 3D to 2D. 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.