NUMERICAL EXPERIMENTS IN MICROMECHANICS OF MATERIALS

Leon Mishnaevsky Jr.

Ris National Laboratory for Sustainable Energy, Technical University of Denmark

Group COMPOSITES at the Materials Research Department

UPWIND
Sino-Danish project 3D virtual testing of composites for wind energy applications Development of wind energy technologies in Nepal on the basis of natural materials

UpWind: Integrated Wind Turbine Design funded by EU, 40 participating institutions from 40 countries; 2005-2011

Funded by Danish Agency Sci., Technol. & Innovation, 2009-2010

Funded by Royal Ministry of Denmark, ~700.000 EURO

TODAYs TALK
Can one optimize microstructures of composites? How to introduce microstructures into computational models? How to model damage in microstructural models? Computational models of several groups of composites
Particle Reinforced Lightweight Composites Gradient Composites Interpenetrating Phase Composites Fiber Reinforced Composites Wood as a Hierarchical, Cellular Materials with Layered, Fibril Reinforced Cell Walls

CAN ONE OPTIMIZE MICROSTRUCTURES OF MATERIALS?

GRADIENT, LAYERED AND SURFACE COMPOSITES

FGM: Graded, smooth variation

of materials properties allow to increase the lifetime of materials under cyclic loading.

Coatings: one of the oldest

technologies to improve the reliability and lifetime of materials and components.

Surface composites (Singh and

Fitz-Gerald): graded properties of are achieved by transforming the surface of the bulk material into truncated cone-like structures using multiple pulse irradiation technique+ deposition of the surface phase.

Graded composites have 4..5 times higher service life.

Example: Fatigue life of stainless steels coated with ZrNx increases by 4001100%.

CLUSTERED/ DOUBLE DISPERSION MICROSTRUCTURES

Fine primary carbides lead to higher strength and lower wearresistance

Coarse primary carbides are brittle and result in the higher wear-resistance but lower strength

Double dispersion structure ensures high wear-resistance and high strength

Tool steels with double dispersion structure ensures 30% higher fracture toughness and 8 times higher lifetime, than a standard tool steel (s. Berns and colleagues, 1998)

NETLIKE MICROSTRUCTURES

Inclusion networks can determine the crack path, and, thus, increase the fracture toughness of materials
(Broeckmann, 1994, Gross-Weege et al, 1996)

HIERARCHICAL MATERIALS
EXAMPLE: Synergy Ceramics Project by the Consortium of Japanese Universities. The idea is to create a new family of ceramic materials, by tailoring material properties using the simultaneous control of different structural elements, such as shape and size, at plural scale levels.

+ =

Combining of aligned anisotropic grains with the intragranular dispersion of nanoparticles in ceramics gives high toughness and high strength (Kanzaki et al,
1999)

Properties of materials can be improved just by varying their microstructures. But how can we determine the optimal microstucture?

NUMERICAL EXPERIMENTS in the Mesomechanics of Materials

Computational Testing of Microstructures

Development Numerical Tools Acquiring Experimental Data

Determination of Optimal Microstructures and their Realization

CHALLENGES
Numerical experiments require a large number of complex numerical models. How can they be generated?

How to determine local properties of materials? How to introduce the complex microstructures into the numerical models?

HOW TO INTRODUCE MICROSTRUCTURES INTO COMPUTATIONAL MODELS?

HOMOGENIZATION
Pierre Suquet (1987): In order to determine
the constitutive equations for the averaged properties of a heterogeneous material One defines of a volume element, which is statistically representative for the whole microstructure. Localization (macro-micro transition): microscopic boundary conditions are determined on the basis of the macroscopic strain tensor. Homogenization (micro-macro transition): macroscopic properties of the equivalent homogeneous medium are determined on the basis of the analysis of the microscopic behavior of the RVE.

1. Determination of RVE (Representative Volume Element). Unit cell models

RVE DESIGN: Classification of methods according to

Professor Helmuth BHM (TU Vienna)
Periodic Microfield Approaches (PMA) or Unit Cell (UC) Methods: assuming the periodic phase arrangement, one analyses a repeating unit cell in the microstructure

Embedded Cell Approach: the materials is represented as a cut-out (unit cell) with a real microstructure, embedded into a region of the material with averaged properties

Windowing approach: microstructure samples, chosen using mesoscale test windows, randomly placed in a heterogeneous material, are subject to homogeneous boundary conditions. By averaging the results for several windows, one can obtain bounds for the overall behavior of the material (Nemat-Nasser and Hori,1993) Modeling the full microstructure of a sample
From: H.J. Bhm: Short Introduction to Basic Aspects of Continuum Micromechanics of Materials.Galway, Ireand; Juli 1998.

UNIT CELL FOR FIBER REINFORCED COMPOSITES

(Li, 1999)

DESIGN OF MINIMAL UNIT CELLS

Selection of UC, using symmetry analysis (after Li, 1999)

Axisymmetric UC for particle reinforced composite:

3D UNIT CELLS FOR PARTICLE REINFORCED COMPOSITES

(Bao et al, 1991)

AXISYMMETRIC UNIT CELLS WITH DAMAGE

Debonding Crack in the particle

Void

(Mozhev and Kozhevnikova, 1997, Steglich and Brocks, 1997)

UC WITH AND WITHOUT EMBEDDING

2. Microstructure-based finite element model generation

MICROSTRUCTURE BASED MESH GENERATION

Geometrybased mesh generation:
from digitized photos to FE mesh

Voxel-based modelling:
ragged phase boundaries

VOXEL-BASED GENERATION OF REAL MICROSTRUCTURES

VORONOI CELL FEM

Voronoi-cell finite element method: a microstructure is divided
into Voronoi polygons (a), which are then used as hybrid finite elements (b) (after Moorthy and Ghosh, 1998)

Dirichlet tesselation

Prescribed traction boundary Interelement boundary Prescribed displace-ment boundary

MULTIPHASE FINITE ELEMENTS:

Multiphase finite elements:
phase boundary

Interface may run across FE elements. Integration points of one and the same element can be assigned to different phases.

integration points

FE edges

Reconstruction of microstructures from serial sections, and generation of a microstructural model:

HIERARCHICAL MODEL: Example

After Planckensteiner et al: the microstructure of a high speed steel with the carbide strings is modeled as a layered material at the mesolevel and as a statistically homogeneous twophase material inside the strings

HOW TO INCLUDE DAMAGE IN CONTINUUM MICROMECHANICAL MODELS?

Challenge: evolving physical discontinuities with infinitely small tips are incorporated into continuum mechanical, discretized problem.

CLASSIFICATION OF METHODS
according to Professor Tony Ingraffea (Cornell) Non-geometrical representation:
properties modification approaches: methods, based on the local reduction of element stiffness used to represent the crack path (constitutive methods, as computational cells, smeared crack, element elimination), and kinematic methods (xFEM, enriched elements),

Geometrical representation:
mesh modification approaches: constrained shape (i.e., if the crack path is prescribed by the faces of existing elements or by some theory-based assumptions) and arbitrary shape methods (meshfree, adaptive FEM/BEM, lattice methods, etc.).

MESH MODIFICATION APPROACHES

Element elimination:

The element is removed

Nodal decoupling (often, followed by remeshing):

PROPERTY MODIFICATION APPROACHES

Element weakening:

Stiffness of an element is reduced

Smeared crack model: The

displacement jump is smeared out over some characteristic distance across the crack, which is correlated with the element size. The degradation of individual failure planes is described by the constitutive law.

UNIT CELLS PLACED ALONG THE CRACK PATH

Computational cell model (after Xia and Shih):

Cell model of material (Broberg)

SPECIAL FINITE ELEMENT FORMULATIONS

FE with special constitutive behavior: cohesive elements, described by traction-separation law. CE placed in the mesh in sites of
potential damage initiation.

FE with embedded discontinuities (Belytchko, Jirasek) Crack is

simulated using the corresponding choice of the kinematic representation of localized fracture. The discontinuity, which crosses the element and divides it into two parts, is represented by additional degrees of freedom, corresponding to the normal and tangential components of the displacement jump.

Generalized FEM (Babuka) combines the advantages of meshless methods and Nodal decoupling (often, followed
the standard FEM. Taking into account that the nodal shape functions sum up to unity in the by remeshing): modeled area, they suggested to enrich the element shape functions by assumed local functions.

eXtended FEM (XFEM):

The displacement fields is presented as a sum of the regular displacement field (for the case without any discontinuities), and the enriched displacement field. Discontinuous enrichment functions are added to take into account the cracks and singular enrichment functions are added to account for the crack tips.
Askes et al. (2000) applied the element free

Meshfree, other connectivity-free, adaptive methods.

Galerkin (EFG) method for the discretization of structures, which are described by gradient-dependent damage models. Since the shape functions in the EFG method are formulated on the basis of the moving least squares principle, not on the basis of element connectivity, one can easily obtain higher order continuity shape functions.

NUMERICAL TESTING OF MICROSTRUCTURES

How to optimize microstructures of different groups of materials?

1. Some software developed in our group

Automatic 3D model generation

Automatic Generation of FE Models of 3D Microstructures

1. Free meshing + Geometry-based modelling for Particle Reinforced Composites
Exact geometry. Best for testing artificial microstructures.

2. Voxel-based 3D reconstruction of microstructures

Geometry is approximated by discrete voxels.

3. Fiber Reinforced Composites with Damageable elements and Interface Layer

1st Code:

FREE MESHING + 3D GEOMETRYBASED MODEL

Input data:
volume content of particles, type of particle arrangement (graded, cluster, random uniform, regular), particle shape (sphere, ellipsoid),average radius of particles, and standard deviation of radii.
(3, 3, 7) (6, 6, 2) (2, 7, 2)

....

Output data:
MSC/PATRAN Database statistical analysis of generated microstructures

Automatic Generation and Meshing of Artificial 3D and 2D Microstructures

Some Designed Microstructures:
Randomly arranged particle, with constant and random sizes

Localized Structures: graded

and clustered

Embedded Cell FE Model:

Varied gradient degrees:

Varied particle orientations:

aligned, random, staggered

2nd Code:

VOXEL-BASED GENERATION OF 3D MICROSTRUCTURE MODELS

Input data:
voxel array, or statistical parameters of microstructure
[1,0,1, 0,0,0,0 1, 1 0,0,1, 0, 0, 1, 1, 1 ........................]

Output data:
3D microstructural FE model (MSC/PATRAN Database)

The program carries out the

percolation analysis of the microstructure.

3rd Code:

3D MODEL OF FIBER REINFORCED COMPOSITES

Input data:
volume content and amount of fibers

Output:

MSC/PATRAN Database

ABAQUS Subroutine for Damage Simulation in Multiphase Materials

ABAQUS Subroutine USDFLD :
damage in element is simulated as local reduction of stiffness (element weakening), applies different damage criteria for different phases of the material: critical principal stress for brittle phases (particles), Lemaitre damage or critical strain failure condition (for matrix)

stiffness of an element is reduced

2. Experiments
Before we simulate, we must know (a) local properties and (b) damage mechanisms

WHICH MICROMECHANISMS CONTROL DAMAGE AND FRACTURE OF MATERIALS?

SEM in-situ Investigations of Micromechanisms of Deformation and Damage in AlSi cast Alloys and Tool Steels
AlSi cast alloys
3-point bending specimen
load

Tool steels

observed area

How the microstructure influences the strength of the alloys?

* Cracks are initiated by failure of Si particles caused by dislocation pileups. * Coalescence of cracks follows the shear bands. * Al cast alloys with globular microstructures have much higher failure strain than the alloys with lamellar microstructure.

Primary carbides: before and after failure

L. Mishnaevsky Jr et al., Eng. Fract. Mech. 63/ 4, 1999, pp. 395-411, Zeitschrift f. Metallkunde, 94, 2003, 6, pp. 676-681

HOW TO DETERMINE LOCAL PROPERTIES OF CONSTITUENTS AND PHASES?

Hierarchical and inverse modelling Hierarchical (macro-micro) FE model of carbide failure in tool steels:
micromodel includes the real microstructure macromodel reproduces the specimen
Primary carbides: before & after failure

applied load

observed area

Type of the steel Failure stress of carbides (MPa)

Cold High speed steel, High speed steel, work normal to the bands along the bands 1826 1604 2520

L. Mishnaevsky Jr et al., Zeitschrift f. Metallkunde, 94, 2003, 6, pp. 676-681

Experimental-Numerical Methode:
MAIN POINTS:
SEM in-situ experiments: whereas the damage process is observed and recorded under SEM, the macroscopical F-U curve is recorded as well. Macro-micro simulation: the macroscopical model of the full specimen with a submodel (microstructural model) of the zone where the damage is observed. Inverse modeling: the strength and failure conditions of phases (local) is determined by comparing the micro-macro FE model with micro-macro observations in the experiments.

3. Numerical testing of different microstructures

Lightweight metal matrix (Al) composites reinforced by ceramics particles (SiC)

3D Numerical Testing of Microstructures of Al/SiC Composites

Distributions of Plastic Strains: on box
boundary

Stress-strain curves & fraction of failed particles vs. strain

On particle/matrix interface

Failure strain of composite: Failure strain of composites increases in the following order: clustered < regular < random < gradient microstructure.

In a vertical section

Mechanical Behavior of Polymer Composites (Polypropylene + Glass)

Steps:
Homogenisation of the composite (nonlinear viscoelastic matrix +elastic particles), using
affine formulation (tangent linearisation of each phase) and Mori-Tanaka scheme

( t ) = g 0 (e )D0 Se : ( t ) + t dt ' t + g1 (e ) 0 D a ( ) e d g 2 (e )Sc : () d

)d

Here: D0 is the instantaneous compliance, g0; g1; g2 and a are scalar functions of an equivalent stress ; D(t) is a linear viscoelastic creep compliance; tensors Se and Sc are 4th order tensors containing the elastic and creep Poissons ratios.

Implementation of 3D Shapery law into UMAT Comparison of the theoretical model with the numerical 3D model

This work has been carried out together with Dr. M. Levesque and Prof. D. Baptiste (ENSAM, France). (see M. Levesque, et al., Composites Part A: Appl. Sci & Manuf, 35, 2004, 905-913)

4. Fiber reinforced plolymer composites

Competing damage mechanisms: fiber cracking, matrix fracture and interface damage
L. Mishnaevsky Jr., P. Brndsted, Composites Science and Technology, Vol. 69, No. 7-8, 2009, pp 1036-1044 Vol. 69, No3-4, 2009, pp. 477-484, Computational Materials Science, Vol. 44, No 4, 2009, pp 1351-1359

MODELLING OF DAMAGE IN FRC

Fiber cracking: in potential damageable planes Matrix cracking: in interface layer

F
Fiber bridging:

F I M

Matrix crack growth from a fiber crack

MODELLING OF DAMAGE IN FRC

Overloaded fibers near a failed fiber: Effect of variability of fiber properties:
400 350 300

Stress, MPa

250 200 150 100 50 0 0 0,005 0,01 0,015 0,02 0,025 0,03

Random (Weibull) fiber strenths, viscoelastic matrix Constant fiber strength

Strain

3 Competing Damage Modes: Damage Evolution: Strong Matrix

Fiber cracking causes interface damage, and then leads to interface damage at neighbouring fiber

The interface crack is formed in the vicinity of a fiber crack and the matrix crack is formed far away. Weak interface delays matrix cracking!

5. Functionally gradient composites

What is the effect of microstructural gradient on strength and damage?
L. Mishnaevsky Jr., Composites Sci. & Technology, 2006, Vol 66/11-12 pp 1873-1887

Numerical Testing of Generic Gradient Microstructures

Design of Artificial Graded Microstructures:
Von Mises Stress Distribution
Gradient 3 microstructure

Disp=1.

Disp=5.

Disp=15.

Damage in particles
Varying the dispersion of the distribution, we can obtain highly gradient, as well as almost nongradient particle distributions.

and in matrix

Effect of the Degree of Gradient on the Strength and Damage Evolution

Fraction of failed particles vs. strain for different gradient degrees:

Flow stress and stiffness of composites decrease, and the failure stress increases with increasing the gradient degree.
Degree of homogeneity =1/Gradient degree

6. Crack growth in tool steels

Which arrangement of primary carbides ensures maximum toughness?
L. Mishnaevsky Jr et al., Int. J. Fracture, Vol. 120, Nr. 4, 2003, pp. 581-600, Int. J. Fracture, 125: 33-50, 2004

NUMERICAL TESTING OF TOOL STEELS

Effect of Microstructure on the Fracture Toughness of Tool Steels
FE Simulation of Crack Growth in the Real Microstructure FE Simulation of Crack Growth in Artificial Microstructures

(1)

NUMERICAL TESTING OF TOOL STEELS

Effect of Microstructure on the Fracture Toughness of Tool Steels

(2)

60 50 40 30 20 10 0 Band-like fine Net-like fine Random fine

0,001

0,002

0,003

0,004

0,005

Displacement, mm

Fracture energy is calculated as: G= Pi ui/L,

where Pi - force and ui - displacement at increment i, Llength of the microstructure area.

Fracture resistance of steels with layered & clustered microstructures are higher than those with simple microstructures. Net-like fine microstructure shows an exception to this rule. However,
such a mechanism of toughening (crack follows the carbide network) is unstable.

7.Interpenetrating Phase Composites

L. Mishnaevsky Jr., Materials Science & Engineering A, Vol. 407, No. 1-2, 2005, pp.11-23

OVERVIEW
3D cubic model by Daehn et al (1996) triangular prism unit cell model by Wegner and Gibson (2000).

sphere

2-phase and 3-phase models by Feng et al. (2003, 2004)

interstiti al matrix

matricity model by Lessle, Dong and Schmauder

OUR APPROACH
Unit cell model of interpenetrating phase composite Isotropic

Gradient

EFFECT OF THE CONTIGUITY OF INTERPENETRATING PHASES

Stress-strain curves & critical strain plotted versus vol. content of pcles
No M percolation P & M percolation No P percolation

Peak stress plotted versus maxim. cluster size

Stiffness of composites increases almost linearly with increasing the maximum size of particle cluster up to the percolation threshold. A composite (ductile matrix + brittle inclusions) where the inclusions form a percolation cluster behaves as a brittle material.

GRADIENT INTERPENETRATING PHASE COMPOSITES

Modeling of sharp/smooth graded interfaces

Examples of the unit cells

Stress-strain curves (examples):

vc( y ) =

1 + e g 2 gy / L

2vc0

Peak stress vs. sharpness of the interface Stiffness of graded composites increases, when the graded interface becomes smoother.

8. Multiscale model of wood

Wood as an hierarchical cellular material with layered cell walls and fibril reinforced wall sublayers
H. Qing, L. Mishnaevsky Jr., Mechanics of Materials (in press), Comput. Matls Science (in press), Comput. Matls Science, Vol.44, 2, 2008, pp.363-370

HIERARCHICAL MODEL OF WOOD

Halpin-Tsai model

Multiscale model of wood:

Mesolevel: the layered honeycomb like microstructure of cells is modelled as a 3D unit cell with layered walls. Submicrolevel: Each of the layers forming the cell walls was considered as an unidirectional, fibril reinforced composite.

HIERARCHICAL MODEL OF WOOD

COMPUTATIONAL STUDIES
Effect of Micrifibril Angle in S2 Layer on elastic properties

SOME OBSERVATIONS
The thickest and strong S2 sublayer is responsible for the shear strength, while strong and stiff interphase layers S1 and S3 are important to ensure the integrity of wood under XZ loading Microfibril angles in different sublayers of the cell wall control different properties of the wood Generally, different parameters of multiscale microstructure are responsible for different loading strengths.

Effect of cell shape on elastic properties

9. Wear of diamond grinding wheels

MESOMECHANICAL ANALYSIS OF WEAR OF DIAMOND GRINDING WHEELS

FE model of a cutout of wheel surface

Von Mises strain distribution on grinding wheel suface Fraction of failed elements in diamond grains versus force

Mesomechanics approach is applicable to the analysis of the grinding and grinding wheel wear.

CONCLUSIONS
Strength and damage resistance of materials can be improved by varying the microstructures of materials. The optimal microstructure of materials can be determined by using numerical experiments. A number of new numerical tools for the microstructural computational testing of materials have been developed and eployed for the numerical testing of microstructures: programs
for the geometry-based and voxel-based generation of 3D microstructural model of composites, subroutines and programs for damage simulation, etc.

References:
L. Mishnaevsky Jr, Computational Mesomechanics of Composites, Wiley, 2007, 290 pp. S. Schmauder, L. Mishnaevsky Jr, Micromechanics and Nanosimulation of Metals and Composites, Springer, 2008, 420 pp. L. Mishnaevsky Jr, Damage and Fracture of Heterogeneous Materials, Balkema, Rotterdam, 1998, 230 pp.
Some papers are available on:

http://risoestaged.risoe.dk/ About_risoe/ research_departments/ AFM/CV/lemi/lemi_cv/ news.aspx