Pergamon

Progress m Marerrals Science Vol. 42, pp. 253-261. 1991 0 1997 Elsewer Science Ltd All rights reserved Prmted in Great Britain 0079~6425/97 $32.00

PII: S0079-6425(97)00031-5

FINITE ELEMENT METHODS FOR MATERIALS MODELLING

N. Ramakrishnan* and V. S. Arunachalamf
*Computer Simulation Centre, DMRL, Hyderabad, 500058, India and j-Carnegie Mellon University, Pittsburgh, PA, 15213, USA

CONTENTS
I. INTRODUCTION 2. MICROSTRUCTURAL

3.
4. 5. 6.

GEOMETRY MATERIAL PROPERTIES BOUNDARY CONDITIONS RESULTS AND DISCUSSION CONCLUDING REMARKS REFERENCES

253 254 251 258 259 260 261

1. INTRODUCTION About fifty years back, Robert Cahn, then a student at Cambridge University, advanced a model for recrystallization of deformed metals correlating the formation of strain-free sub-grains with annealing. He called the formation of such cells prior to recrystallization as polygonization. This perhaps was the first model where a microstructure formed by dislocations was related to the macroscopic mechanical properties. This model has withstood the test of time and continues to be an elegant way to explain recrystallization. In spite of this success, building models that relate microstructure with macroscopic mechanical properties has not been easy, because of the difficulty of modelling the many-body interactions between microstructural constituents and mechanical properties. New methods are only now emerging using the computing power to overcome these difficulties, and Finite Element Method (FEM) is one such powerful numerical technique. This method is superior to the older analytical techniques which are limited by the geometric constraints and tractable mathematical equations. Most analytical methods are or where essentially variants of the composite sphere model (*2) self consistent models 3,4) simple geometrical representation of spheres, cubes or cylinders are constructed to represent the matrix material, and other microstructural variants are incorporated as concentric spheres or cylinders. A comprehensive review of such analytical models is given by Christensen. w In many studies, the structure to be analysed is approximated to periodic array of such unit cells of spheres, cylinders or cubes. w) The analytical models represent two phase or multi-phase materials only approximately as they ignore the interaction between different phases. This is a serious omission as for instance, the interface strength is an important criterion in determining the mechanical
*Corresponding author 253

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properties of composite materials. The FEM techniques, on the other hand, utilize unit cells based on the microstructural geometry that not only reflect the mechanical properties of different phases but also their interactions. This is a powerful rationale for using FEM to analyze the deformation and transformation behavior of multiphase materials. Development of a FEM based simulation to study the properties of materials involves three aspects: geometrical representation of the structure, specification of material properties and the stipulation of overall boundary conditions. In the following sections, we describe the development of such FEM models, choosing as examples the consolidation of powder particles and deformation of metal-matrix composites and transformation induced plasticity. 2. MICROSTRUCTURAL GEOMETRY

A microstructural feature observed at a particular location in a material constitutes a typical structure of the material at that location and does not constitute a micro-building block. It is therefore necessary to construct representative microscopic geometry that incorporates overall microstructural features such as the size, distribution, shape and volume fraction of various phases. The size, structure and form of the FE mesh representing the microstructure is determined on the basis of the spatial variation of stress and strain for a given loading condition. For instance, a fine mesh geometry is used in the vicinity of a stress raiser and it becomes coarse when the elements are far away from that feature. A technique known as adaptive mesh generation takes this into account by automatically refining the mesh during deformation. (I) The specifications for such refinements are provided by set of norms with the accuracy required. This procedure eliminates the tedious and continuous re-modelling of microstructures based on the computed values of stress and strain. Adaptive mesh operations may demand more computing power and larger memory, but these are readily available in the computers of today. A more important consideration would be the applicability of constitutive equations appropriate to specific size scale and the power of algorithm to accommodate more than a single size scale distribution. Automatic computing refinement of FE mesh should be made physically relevant with our increased understanding of the behaviour of materials at such scales. As an example we consider below the generation of a FEM mesh for studying powder To consolidation. (13.14) model a powder aggregate, a set of spheres (Fig. la) were chosen based on a log normal distribution in the size range between 25 and 250 pm and were stacked in a rectangular box. The particle for a given position was chosen randomly and the packing was done starting from the bottom row with no overlapping allowed. Some minor adjustments to this configuration were made to obtain a locally stable configuration. The area1 porosity of this configuration was 0.130. This geometry was subdivided into a number of triangular and quadrilateral elements. It is possible to increase the number of particles to achieve a better representation of positional randomness and size distribution; but such a procedure, above an optimal number of particles, does not increase the accuracy of solution significantly. Though we used spherical particles for this study, the procedure is general and independent of the shape of the particles. For studies involving multi-phase materials, it is necessary to cbnsider not only the size distribution of different phases but also their spatial distribution. If, for instance, a microstructure is statistically homogeneous and isotropic, the inclusions in such a material

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should also be spatially random. These features can be included in FEM models using the converse of the principle that states: a perfect random distribution of a phase results in We an identical area and volume fractions. (15~6~18) used this to represent Al-SIC, metal matrix composites (Is) where the particles were positioned at different locations in the matrix so that they appeared, on visual examination, to be randomly distributed. This two dimensional geometry was then rotated about the X and Y axes to generate cylinders with toroidal second phase particles. The two volume fractions corresponding to axial symmetric cases were then compared with that of the planar case, and the original spatial distribution was altered to minimise the difference among the three values. A master mesh (Fig. 2a) was used to assign elements in the microstructure of the porous material, (I53 metal-matrix composites (3Is) and a material exhibiting transformation 16) induced plasticity. (19) Using this mesh it is possible to model different microstructural morphologies easily by assigning the material properties of a particular phase to the

(cl

POROSITY

: 13x

(b)

POROSITY

: 7.3x

Fig. 1. (a)-(d) Deformation of powder particles during HIPping

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(4

04

Fig. 2. The master mesh for generating a variety of microstructural geometries. (b)-(c): Typical geometries generated using the master mesh: (a) circular & (b) angular second phase particles with a volume fraction of 10%

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selected elements and the matrix properties to others. It is also possible to vary both the shape and volume fraction of the second phase, and this is shown in Fig. 2b and 2c. For studying deformation of anisotropic materials, or materials with deformation induced anisotropy, the orientation of FE mesh becomes important. Even if the constitutive description accomodates anisotropy, features of the directionally preferred deformation cannot be captured unless supported by properly oriented elements. One such case relating to shear band formation is discussed in. (20.Z)

3. MATERIAL

PROPERTIES

The reliability of the FEM simulation is influenced significantly by the material properties assigned as inputs and it is therefore necessary that only those material properties appropriate to the scale of the microstructural feature are included. If the size of the microstructural feature is larger than the average grain size, then one can use to use the available data from mechanical tests corrected for necking or bulging. The accuracy of the data can be considerably improved by first comparing the results obtained from FEM simulation of deformation of a tensile specimen with the experimental test data and making suitable modifications. It is adequate to use isotropic elastic moduli and von Mises constitutive flow behavior when the material exhibits statistical homogeneity and isotropy in the scale of interest. However, for features comparable to grain size, anisotropic moduli and appropriate flow equations must be used. To simulate crystalline slip deformation, shear stress based constitutive equations (2012) more suitable. are For studying the deformation of multi-phase materials, it is important to consider both the individual properties of different phases and properties arising from the interaction between the phases. For instance, in metal matrix composites, the dislocation density in the matrix for a given local strain is influenced by the size of the particles. The flow curves assumed for characterizing the matrix material should therefore be able to accommodate such effects. I) A number of empirical and semi-empirical equations is available to account for the variation of mechanical properties due to temperature and strain-rate. For instance, the strain rate dependence of flow stress is described by a/o, = 1 + q ln(d/&) (1)

where 0 represents the flow stress of a material at a strain rate E and the subscript 0 the reference state; q is a material constant. The flow stress dependence on strain is given by d/C,. = 1 + ICE or (2)

a/a,. Asm =
where 0, is the yield stress; A, K, m and n are material constants. The effect of temperature is mpresented by @T= @RT (@MT @RT) + EW{ - &@)

(3)

(4)

where 5 = (T, - T)/(T - TR) and Q represents properties such as modulus, Poissons ratio, thermal conductivity, yield stress and coefficients of thermal expansion; subscripts

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MT and RT denote softening and room temperatures; cl, and /&, are material constants and are positive. The creep deformation is adequately described by the power law relating the stress to strain rate with appropriately chosen material constants that take into account the various creep mechanisms that depend on stress, temperature etc.. (13) Any deformation that arises due to allotropic transformation is simulated by assigning the transformation strain to the designated elements of the transforming phase. Simulating the propagation of cracks involves the incorporation of some special features to the FEM program. A crack is designated by two adjoining nodes and is automatically propagated depending on the conditions set for its propagation. Among all the nodes connected to the crack-tip, the node with the highest value of ooO,/r (where r is the distance between the concerned node and the crack tip and crou the stress perpendicular is to the crack plane) is chosen for propagation. The condition for the propagation is set more by IJ 00Jr rather than by o 00,to eliminate the effect of finite sized mesh. This procedure takes into account the effects arising from unloading and redistribution of stresses due to crack propagation. 4. BOUNDARY CONDITIONS

A true simulation should actually be three dimensional. However, any 3D analysis, in addition to being cumbersome, demands excessive computational resources. It is possible to approximate many cases of FEM simulation using plane strain or plane stress criteria and these could be further improved by using a Generalized Plane Strain Method. The plane strain or plane stress deformation is modelled by setting the strain or the stress in the z-direction to be zero respectively. In the generalized plane strain methods, a definite z-directional strain, depending on the application, is imposed. In our studies, we found it suitable to assign the value of the average strain of a particular constituent phase in the lateral direction as the z-strain for that phase. The details have been discussed separately. (I) If a homogeneous and isotropic material is loaded uniaxially, it produces identical strains in two lateral directions. Similarly any composite that is statistically homogeneous and isotropic also produces equal global lateral strains even though the strain at any particular location depends on the microstructural morphology and the properties of constituent phases. The generalized plane strain forces the average strain in one lateral direction to be the same as that in the other lateral direction for each constituent phase. This ensures that the lateral strains are equal at the global level without assuming a uniform z-strain. When the volume fraction of the second phase approaches zero, conditions due the generalized plane strain approaches that of the plane stress. For ease in imposing boundary conditions along the x and y directions, we assumed a square shape for the representative microstructure (Fig. 1). To ensure uniform deformation along any side of the square, we used the displacement or displacement-rate boundary conditions and not the nodal forces., The displacement boundary conditions were imposed iteratively only at places where the nodal forces were not known a priori. 5. RESULTS AND DISCUSSION

FEM analysis provides a useful insight into the behaviour of materials at microscopic level. Numerical procedures with sound theoretical basis and validated by experimental

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results, could substitute for tedious and difficult-to-carry out experiments. In the following paragraphs we discuss the results obtained from such computational experiments. In simulating the pressure sintering of powder compacts, 13) observed many new we effects such as the selective deformation of small particles and the slowing of sintering with densification under isostatic conditions. A sequence of densification in Fig. la-d. shows clearly the extensive inhomogeneous deformation of particles near the boundaries. Such inhomogeneous deformation and subsequent recrystallization during hot isostatic pressing confirmed the importance of prior particle boundaries in determining the mechanical properties of pressure sintered components. Application of an axial stress in addition to the external pressure enabled further densification. This phenomenon has been modelled W and also experimentally confirmed. (3) The validation of sintering models have often been difficult because of the impossibility of measuring some of the experimental parameters during the course of sintering. For instance, the measurement of contact area between particles as a function of porosity is a useful parameter that cannot be measured with any accuracy. Such measurements are indeed possible through FEM simulation (14)that enabled the development of an experimentally measurable coefficient to calculate the sintering rate as a function of porosity. In porous materials and in particulate metal composites, the master mesh was used to determine the effective elastic properties. (5.6- Even though experimental data are *) available for the variation of elastic moduli with porosity, an accurate determination of effective Poissons ratio is often limited by experimental inaccuracies. Thus only a qualitative variation of Poissons ratio as a function of porosity is available. This restriction however does not apply to FEM results. Figure 3, for instance, shows the variation of this ratio with porosity, and this has helped in understanding some of the experimental results that were previously considered anomalous. FEM simulation of multi-phased microstructures showed that the shape of the particles are not important in determining the properties, as long as the spatial and orientation distributions of the second phase are random, (16, 19) I. implying that the material is globally homogeneous and isotropic. Although the stress gradients were steep adjacent to sharp corners of the angular phase in contrast to the circular ones, the average global stresses in both cases were equal. In such cases, unit cell models based on regular geometry are inaccurate as they do not simulate statistically isotropic conditions. For simulating the transformation induced plasticity of ZrO,-A&O,, (19) properties the of alumina were assigned to the elements of the matrix phase and those of zirconia to the second phase particles. The toughening process was simulated in a number of steps. Initially, all boundary nodes were set free except those required to be fixed to avoid rigid body modes. The residual stress developed due to the difference in thermal expansion coefficients between the matrix and the second phase was then computed, simulating the post fabrication cooling. This was followed by a search for the particle with the highest potential to transform, and the dilatational transformation volume strain was imposed on all elements representing that particle. Only one particle was allowed to transform in each step as the compressive stress generated by the transformation of each particle precluded the transformation of the neighboring ones. Such interactive effects cannot be captured using conventional regular-array unit cell models. Using this procedure, it was possible to simulate the transformation induced plasticity and also study the propagation of cracks in such materials.

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0 i= 2
_!P

0.30 -

--

5-e__

-o_--_-

-+-

--

-4

0.1

0.2

0.3

0.4

0.5

POROSITY
Fig. 3. Variation of the effective Poissons ratio of porous material with porosity: circular phase. angular phase.

6. CONCLUDING

REMARKS

Finite element method has matured into a powerful technique for simulating deformation at a microscopic level and relating it to the observed macroscopic properties. Newer methods are now emerging such as a generalized plane strain approach to make what is essentially a two dimensional approximation, into a more accurate one. Unlike other analytical models, FEM enables the inclusion of complex geometry and attribution of material properties appropriate to different phases. However there are problems in modelling interfaces. Interfaces are now modeled as perfectly bonded, or sliding surfaces which may not always be true. Special elements truly representing interfaces, in terms of geometrical and material characterisation, are necessary. Only with the availability of such elements, would it be possible to simulate a more general metallurgical phenomenon such as recovery and recrystallization. In spite of these shortcomings, FEM offers an attractive method for understanding the macroscopic behavior of materials on the basis of their microstructure and help in choosing materials for design.

Finite Element Methods for Materials Modelling REFERENCES

1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 1I. 12.
13.

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14. 15.
16. 17. 18. 19. 20. 21.

22. 23.

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