Title:	Multiscale simulation of mechanical properties of nanostructured coatings
DNr:	SNIC 2016/1-138
Project Type:	SNIC Medium Compute
Principal Investigator:	Ferenc Tasnádi <ferenc.tasnadi@liu.se>
Affiliation:	Linköpings universitet
Duration:	2016-04-01 – 2017-04-01
Classification:	10304 21001
Homepage:	http://mc2.pprime.fr/consortium/pprime-poitiers/
Keywords:

Abstract

The aim of the project lies in the implementation of a multi-scale computational approach to understand the mechanical properties of materials. Our goal is to tailor-design materials by the structural concepts in which we search for structural arrangements of the nano-sized building-blocks what result in improved mechanical properties, such as hardness, toughness or wear resistance. We use the concept of LEGO bricks and build complex multilayers with different (coherent and incoherent) interfacial trimming. The project is a continuation of the MC2 consortia supported by the European MERA.NET network. The market for industrial gas turbines in power generation is rapidly increasing due to unprecedented demands and needs for electricity. The turbine-blades’ efficiency and reliability are key factors important in reducing emissions and fuel consumption and further, in meeting environmental requirements. The industrial demand of hardened steel and functional steel alloys require high-performance machining tools with excellent wear resistance. In both industrial segments protective coatings offer a solution. Tailoring the mechanical properties of coatings is an innovative challenge and it is the goal of this project. To achieve the goal we need computational resources on the scale of supercomputers. Quantum mechanical calculations are performed to explore the chemistry of interfacial binding between different materials. The complex network of different multilayers and defect structures are simulated by a combined atomistic-phenomenological (ab-initio and finite element methods) approach. The defect propagation dynamics is modelled with empirical molecular dynamics and phenomenological dynamical equations.