1 22/09/2014

VTT ProperTuneTM Environment

2 22/09/2014

MATERIAL DESIGN BY

COMPUTATIONAL MODELLING AND SIMULATION

3 22/09/2014

MULTISCALE MATERIAL MODELLING

4 22/09/2014

PSPP CHAIN MODEL IN

MATERIALS SCIENCE AND ENGINEERING

Olson, Science, 277 (1997) 1237-42

5 22/09/2014

(1) Top surface cracking

=> coating failure

High σtens = 3600 MPa

BL influence < 7%

(4) Substrate loading

=> substrate failure

High σcomp = 4200 MPa

BL influence < 6%

(3) Load carrying capacity

=> deflection, plow friction

High σcomp = 5600 MPa

BL influence < 8%

(2) Interface cracking

=> coating delamination

Rigid BL σtens = 5700 MPa

Elastic BL σtens = 1200 MPa

STRESSES AND STRAIN IN 2 μm TiN

CERAMIC COATING ON HIGH SPEED STEEL

k g h 3 c s .d s f 0 4 1 1 0 1

+ +

Diamond stylus

3 2 1Coating pulling

Interface sliding

Ploughing frictionfracture plastic deformation

6 22/09/2014

First Principal Stresses in a Composite WC/CoCr

Coating by Macro- and Micro FEM Modelling

7 22/09/2014

Metallic materials - Synthetic aggregates by 3D voxel manipulation

Introduction of twins (or

laths etc.) to a primary

structure

Use of 3D discrete voxel volumes for complete freedom in manipulating nano- and microstructures, to

obtain 3D images of structure. Emphasis in metallic and composite structures, but no morphological

limitations with respect to the method itself.

Isosurfaces (grain

boundaries) after stochastic

Monte-Carlo sampling of

grain boundaries (to

generate more realistically

shaped grains and

structures)

Introduction of 2nd

phase structures

(precipitates, carbides

etc) to a primary

structure

Synthetic

microstructure by

tesselation and

“filling”

Also, mixing of synthetic and imaging features (i.e. “pluck” features of imaging data)

8 22/09/2014

Real SEM and Image Analysis

Based Model

9 22/09/2014

Thermal spray coatings – Image based analysis

SEM image

detail

Segmentation

for phases

and defects

Meshing or

use of discrete

methods

Simulated

material test –

indentation

stress and

strain

distribution

local

material

distribution

stress contours strain contours

10 22/09/2014

Case study: Effect of carbide morphology, size,

clusters and MFP – imaging based (WC-CoCr)

11 22/09/2014

Multiscale modeling and material design for wear and friction

Wear and friction as a set of coupled multiscale problems having an impact on component performance ―

drive towards a permeating and tailored component specific solution.

wear during

component

lifetime,

effects of

microscale

topography

and surface

texture

nano-microstructures of

interfaces, transition and

gradient layers and their

behavior

substrate structure at nano-

and microstructural scales

tribochemistry and

lubrication, mechanisms

of friction and wear at

nanoscale

coating composite

structure at nano- and

microstructural scales

component scale wear and

tribology problem

ANL14.2.2013/Demapp confidential

12 22/09/2014

INTEGRATED MATERIAL MODELLING FOR DEMANDING APPLICATIONS – IMAGO

Å

μm

nm

mm

h ms μs ns fs ps s

CFE FEM

MDS

Scratch

test

FEM

Raman

CFE,MDS

Resid.

stress

CFE PoD

FEM

= model validation methods

Nano

indent

MDS AFM

MDS

FEM = Finite Element Method

CFE = Constrain Free Energy

MDS = Molecular Dynamic Simulation

In-situ

TEM scratch

MDS

13 22/09/2014

Continuum – meso scale software for

microstructural material modelling

1) Commercial software

2) Open source software

3) In-house software development (at all stages)

Abaqus Comsol

Matlab GiD

Warp3D Aster

Salome Scipy

Pp oof2

Gmsh qhull

Paraview pyMPl

Python Fortran C++

14 22/09/2014

What is actually in VTT ProperTune?

A collection of material modeling “tools” applied, incorporated and developed during the last 10-15 years, during the time when so

called “multiscale material modeling” has been taking off. A collection of software, interfaces and especially modeling libraries

enabling development of new complex-like models with “some sort of ease” without all proprietary limitations. Quite a bit of the

core from FP6-7 projects, recently from Demapp, ties to Imago and Multidesign.

15 22/09/2014

What is actually in VTT ProperTune?

DESICRI: multiscale

modeling of metallic

and MMC composite

materials

KYT: long

term life

assessment

of Cu-OFP

in geological

disposal

EEHYP:

coupling

fluid flow &

discrete

fracture in

pulping

HICONS:

complex contact

problems and

wear

CREATE:

phase field

methods for

coarse

graining

DMW: fracture

assessment of

multiphase

welds

PERFORM60:

coupling

atomistic and

continuous

plastic flow

IMAGO:

aging of

DLC

SAFIR:

fracture

assessment of

RPV

materials

SURVIVE:

crystal

plasticity and

fracture

models

One of the keys ideas has been to try to develop a flexible kit of tools, so exploitation of past work is efficient, new projects can

take on bigger challenges in a resource efficient manner (something about the wheel here)…… examples of quite differing

problems fitting under the same roof is quite common in modeling.

POLYFRIC:

erosion

wear of

elastomers

16 22/09/2014

VTT ProperTune™ Industrial References

The VTT ProperTune™ material multiscale modelling and simulation concept has been applied on the following industrial cases in the FIMECC DEMAPP programme: 1. Kone: Wear prediction of elevator mechanical systems 2. Konecranes: Lifing of industrial crane sheave-wire rope contact 3. Componenta: Wear resistance of cast iron components 4. Teknikum: Erosive wear in elastomer components 5. Metso Minerals: Impact wear in mining equipment 6. Ruukki: Wear mechanisms of wear resistant steels

17 22/09/2014

VTT ProperTune™ Industrial Reference

Kone: elevator mechanical systems

”High resolution mechanical and multiscale material models were developed for cast iron and coated components to predict wear, estimate lifetime and select optimal wear resistant materials.”

18 22/09/2014

VTT ProperTune™ Industrial Reference

Componenta: wear resistant components ”The wear resistance of cast iron and composite coatings was analysed and wear life optimised by multiscale material models for mechanical components in severe industrial conditions”

19 22/09/2014

VTT ProperTune™ Industrial Reference

Teknikum: elastomer components

”Multiscale material modelling and simulations was used for visualisation of erosive wear mechanisms and for optimising the material properties of elastomer components.”

20 22/09/2014

VTT ProperTune™ Industrial Reference

Ruukki: wear resistant steels

”The impact wear resistance of Raex and Ramor steels was analysed and wear life optimised by multiscale material modelling and simulation for use in severe industrial conditions ”