Title:	Multiscale simulation of high-temperature thermodynamic, mechanical and piezoelectric properties of multifunctional nitrides
DNr:	SNIC 2018/3-194
Project Type:	SNIC Medium Compute
Principal Investigator:	Ferenc Tasnádi <ferenc.tasnadi@liu.se>
Affiliation:	Linköpings universitet
Duration:	2018-05-01 – 2019-05-01
Classification:	10304 21001
Homepage:	https://liu.se/forskning/funmat-ii
Keywords:

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. Fro this year our project is extended by plasma simulations using a PIC approach implemented in Smilei software package. We implement a multi-scale computational approach from a classical particle cell modelling of arc plasma based materials deposition followed by ab-initio simulations of high-temperature thermodynamic properties of materials. Our objectives are: (i) Develope a simulation enviroment (PIC code) to describe the cathodic arc plasma deposition processes in collaboration with SECO and Sandvik Coromant; (ii) Investigate the piezoelectric of doped and twisted two dimensional dichalcogenides (MoS2, etc.); (iii) In collaboration with the FunMat-II competence center we aim for high-temperature molecular dynamics simualtions of nitride coatings to elaborate their mixing energetics with Nitrogen vacancies, dynamical stability and elastic constants. Our research is supported by the Swedish strategic FunMat-II consortium, Vinnova (Diarienr: 2017-04943) and the Interdisciplinary Laboratory for Advanced Functional Materials at Linköping University. The quantum mechanical (electronic and phonon) calculations will be performed using VASP and Quantum Espresso (QE).