Title:	Multiscale Computational simulation of elasticity in multicomponent hard nanostructured Coatings
DNr:	SNIC 2014/1-92
Project Type:	SNIC Medium Compute
Principal Investigator:	Ferenc Tasnádi <ferenc.tasnadi@liu.se>
Affiliation:	Linköpings universitet
Duration:	2014-03-29 – 2015-04-01
Classification:	10304 21001
Keywords:

Abstract

The aim of this project lies in the implementation of a multi-scale computational approach to predict phase stability and elastic properties at the single-crystal level (first- principles calculations) as well as at the polycrystal level (phase-field and kinetic Monte Carlo mesoscopic simulations, effective averaged elastic constants), to tailor the composition, growth morphology and microstructure of Ti-Al-X-N coatings with enhanced properties, where X is an alloying element such as Cr, Ta, Zr or Mo. Our task is to determine new materials, alloying compositions and nanostructural building-blocks that improve the coatings mechanical integrity (hardness, toughness, wear resistance). Due to the fact that we focus on the control of properties set by industrial needs, this project goes beyond standard combinatorial studies and realizes a property- driven research method oriented around the multi-scale simulation of elasticity.