Multiscale simulation of thermodynamic, mechanical and electronic properties of coatings

Dnr:

SNIC 2017/1-121

Type:

SNAC Medium

Principal Investigator:

Ferenc Tasnádi

Affiliation:

Linköpings universitet

Start Date:

2017-04-01

End Date:

2018-04-01

Primary Classification:

10304: Den kondenserade materiens fysik

Secondary Classification:

21001: Nanoteknik

Webpage:

Allocation

Abstract

The goals of the project are to predict themodynamic, (piezo-)electric and mechanical properties of thin films with industrial interest and understand the fundamental kinetic and dynamical processes during the cathodic arc plasma depositions of thin films. We implement a multi-scale computational approach with starting quantum mechanical ab-initio simulations followed by finite element modeling (FEM) of phenomenological physics, such as effective elasticity and surface drive spinodal decomposition. During this project our objectives are: (i) We initiate a simulation package (PSC code) to describe the cathodic arc plasma deposition processes in collaboration with SECO and Sandvik Coromant; (ii) We investigate the physics of surface directed spinodal decomposition in InAlN nanorods in collaboration with the Thin Film Physics group at Linköping University. Our research is supported by the Swedish strategic FunMat consortium and the MC2 consortia funded by the European MERA.NET network. The quantum mechanical (electronic and phonon) calculations will be performed using VASP and Quantum Espresso (QE). The finite element simulations will be based on python (Fipy) and PyTrillinos.