22/09/2014. VTT ProperTune TM. Environment

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1 1 VTT ProperTune TM Environment

2 2 MATERIAL DESIGN BY COMPUTATIONAL MODELLING AND SIMULATION

3 3 MULTISCALE MATERIAL MODELLING

4 4 PSPP CHAIN MODEL IN MATERIALS SCIENCE AND ENGINEERING Olson, Science, 277 (1997)

5 kgh3cs.dsf /09/ STRESSES AND STRAIN IN 2 μm TiN CERAMIC COATING ON HIGH SPEED STEEL Diamond stylus (1) Top surface cracking => coating failure High σtens = 3600 MPa BL influence < 7% (3) Load carrying capacity => deflection, plow friction High σcomp = 5600 MPa BL influence < 8% Coating pulling Interface sliding Ploughing fracture friction plastic deformation + + (2) Interface cracking => coating delamination Rigid BL σtens = 5700 MPa Elastic BL σtens = 1200 MPa (4) Substrate loading => substrate failure High σcomp = 4200 MPa BL influence < 6%

6 6 First Principal Stresses in a Composite WC/CoCr Coating by Macro- and Micro FEM Modelling

7 7 Metallic materials - Synthetic aggregates by 3D voxel manipulation 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. Also, mixing of synthetic and imaging features (i.e. pluck features of imaging data) Synthetic microstructure by tesselation and filling Introduction of twins (or laths etc.) to a primary structure Isosurfaces (grain boundaries) after stochastic Monte-Carlo sampling of grain boundaries (to generate more realistically shaped grains and structures) Introduction of 2 nd phase structures (precipitates, carbides etc) to a primary structure

8 8 Real SEM and Image Analysis Based Model

9 9 Thermal spray coatings Image based analysis SEM image detail Segmentation for phases and defects Simulated material test indentation stress and strain distribution local material distribution Meshing or use of discrete methods stress contours strain contours

10 10 Case study: Effect of carbide morphology, size, clusters and MFP imaging based (WC-CoCr)

11 11 ANL /Demapp confidential Multiscale modeling and material design for wear and friction wear during component lifetime, effects of microscale topography and surface texture component scale wear and tribology problem tribochemistry and lubrication, mechanisms of friction and wear at nanoscale nano-microstructures of interfaces, transition and gradient layers and their behavior substrate structure at nanoand microstructural scales coating composite structure at nano- and microstructural scales 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.

12 12 INTEGRATED MATERIAL MODELLING FOR DEMANDING APPLICATIONS IMAGO mm FEM CFE Resid. stress CFE PoD FEM μm Raman CFE,MDS Scratch test FEM nm Å MDS In-situ TEM scratch MDS Nano indent MDS AFM MDS FEM = Finite Element Method CFE = Constrain Free Energy MDS = Molecular Dynamic Simulation = model validation methods fs ps ns μs ms s h

13 13 Continuum meso scale software for microstructural material modelling 1) Commercial software Abaqus Matlab Comsol GiD 2) Open source software Warp3D Aster Salome Scipy Pp oof2 Gmsh qhull Paraview pympl 3) In-house software development (at all stages) Python Fortran C++

14 A collection of material modeling tools applied, incorporated and developed during the last 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. 22/09/ What is actually in VTT ProperTune?

15 15 What is actually in VTT ProperTune? SAFIR: fracture assessment of RPV materials POLYFRIC: erosion wear of elastomers EEHYP: coupling fluid flow & discrete fracture in pulping SURVIVE: crystal plasticity and fracture models HICONS: complex contact problems and wear PERFORM60: coupling atomistic and continuous plastic flow IMAGO: aging of DLC DMW: fracture assessment of multiphase welds KYT: long term life assessment of Cu-OFP in geological disposal CREATE: phase field methods for coarse graining DESICRI: multiscale modeling of metallic and MMC composite materials 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

16 16 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 17 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 18 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 19 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 20 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