ARTICLE IN PRESS

International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

www.elsevier.com/locate/ijrmms

Application of experimental design and optimization to PFC model

calibration in uniaxial compression simulation
Jeoungseok Yoon,1
GeoForschungsZentrum-Potsdam, Telegrafenberg D-14473, Potsdam, Germany
Received 13 July 2006; received in revised form 22 December 2006; accepted 12 January 2007
Available online 19 March 2007

Abstract

A new approach has been devised for calibrating contact-bonded particle models using ‘experimental design’ and ‘optimization’ in
uniaxial compression simulation. These are applied to calculate an optimum set of microparameters used in generation of models to be
tested in uniaxial compression simulations. Sensitivities of microparameters with respect to uniaxial compressive strength (UCS),
Young’s modulus, and Poisson’s ratio (i.e. macroscopic responses of model) were tested by the Plackett–Burman (PB) design method.
Then, for each macroscopic response, two microparameters having the largest impacts were singled out and their non-linear relations to
macroscopic responses were estimated by statistical Central Composite Design (CCD) method. Using the results from PB design and
CCD method, the problem of finding a set of microparameters was solved. Using an optimization method, the optimum set is obtained
that gives the best agreement either in quantitative or in qualitative ways between the results both from the bonded particle model
simulations and laboratory. The overall procedure was applied to calculate optimum sets of microparameters for generation of bonded
particle models for uniaxial compression simulations on different rock types. Results from both simulations and laboratory tests gave
fair agreements. The method currently provides adequate solutions and shows relatively fair applicability to simulation of rock materials
with their physical properties falling within the following ranges: UCS (40–170 MPa), Young’s modulus (20–50 GPa), and Poisson’s ratio
(0.19–0.25).
r 2007 Elsevier Ltd. All rights reserved.

Keywords: PFC; Experimental design; Plackett–Burman design; Central composite design; Optimization

1. Introduction type of DEM, which is commercially available and now

The discrete element method (DEM) is used to simulate
the mechanical behavior of rock by idealizing the system as
a collection of structural units such as springs, beams, or
separate particles bonded together at their contact points.
Whereas continuum-based modeling represents damages
indirectly through empirical relations, DEM utilizes the
breakage of individual structural units or bonds to directly
represent damage. DEM has been successfully applied in
modeling the behavior of rocks, particularly damage and
non-linear behaviors. The particle flow code (PFC) is a
Tel.: +82 2 880 8713; fax: +82 2 877 0925.
E-mail address: josh96@snu.ac.kr.
1
Rock Mechanics and Rock Engineering Laboratory, School of Civil,
Urban and Geosystem Engineering, Seoul National University, San 56-1,
Sillim-dong, Gwanak-gu, Seoul, 151-742, Korea.
widely used to solve many rock engineering and geome-
chanics problems.
All numerical simulations by PFC require proper
selection of microparameters by means of calibration
processes in which the responses of the numerical model
are compared directly to the observed responses of the
physical material. These comparisons can be made at both
laboratory scale (e.g. uniaxial or triaxial and static-fatigue
testing) and field scale (e.g. evolution and extent of damage
around various excavations) depending on the intended
application of the PFC model. By now the only way to find
the desirable set of microparameters in using PFC is by
‘‘trial and error’’, which is somewhat primitive and time
consuming.
There have been a few attempts to improve and simplify
the calibration procedure and the suggested procedure is
provided in [1,2]. The objective of the present study is to

1365-1609/$ - see front matter r 2007 Elsevier Ltd. All rights reserved.
doi:10.1016/j.ijrmms.2007.01.004
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872 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889
develop a new approach that calculates proper micro-
parameters for model generation. With this new approach,
a set of microparameters is obtained by which the
generated model closely reproduces physical properties of
the rock material-uniaxial compressive strength (UCS),
Young’s modulus, and Poisson’s ratio.
Devising a new approach starts with design of experi-
ment (DOE). The Plackett–Burman (PB) design method is
implemented to determine those microparameters having
the largest impacts on macroscopic responses. Then, non-
linear relations between the sorted microparameters and
macroscopic responses are estimated using the Central
Composite Design (CCD) method. An optimization
method is used to calculate an optimum set of micro-
parameters that gives the best quantitative and qualitative
agreement between the responses of a bonded particle
model and those of tested rock material. Once the optimum
set of microparameters is obtained, the set is used to
generate a bonded particle model. Uniaxial compression
simulation is then carried out on the generated model and
the results—strength, elastic constants, and crack distribu-
tion—are compared to the results of a laboratory test for
verifying the adequacy of the solution and also the
applicability of the newly devised method.
2. Background
2.1. Bonded particle model and Particle Flow Code 2D
(PFC2D)
In simulation of bonded particle model by PFC2D, rock
material is represented as an assembly of circular disks
bonded together at their contact points and confined by
planar walls. The particles are bonded together at their
contacts to simulate a competent rock. There are two basic
bonding models supported in PFC: a contact-bonded
model and a parallel-bonded model. A contact bond
approximates the physical behavior of a vanishingly small
cement-like substance lying between and joining the two
bonded particles. The contact bond behaves as a parallel
bond of radius zero. Thus, a contact bond does not have a
radius or shear and normal stiffnesses, as does a parallel
bond, and cannot resist a bending moment; rather, it can
only resist a force acting at the contact point. The contact
bonds are assigned with specified tensile and shear strength
which allows resistance to tension and shear to exist at the
contacts until the force at the contact exceeds the strength
of the bond. The mechanics of PFC are described in detail
in [1,2] and will not be repeater here.
In order to generate a contact-bonded particle model for
PFC2D, using the routines provided in [1], the following
microparameters should be defined: Ball-to-ball Contact
Modulus (BCM), stiffness ratio KN over KS (KNKS), ball
FRICtion coefficient (FRIC), contact Normal Bond
Strength (NBS), contact Shear Bond Strength (SBS), Ratio
Of Standard Deviation to mean of bond strength both in
normal and shear direction (ROSD), and minimum Ball
RADius (BRAD). Defining a parallel-bonded particle
model requires three additional microparameters, which
are: parallel-bond radius multiplier, parallel-bond mod-
ulus, and parallel-bond stiffness ratio. In this study,
bonded particle models are created by assuming that
particles are joined and bonded together using the contact-
bonded model.
According to [1], the genesis pressure denoted by s0, and
the particle size distribution have major effects on material
behaviors and should be considered in model generation.
In this study, however, these are not considered and the
microparameters mentioned above are considered as a
complete set for generating contact-bonded models.
2.2. Design of experiment (DOE)
DOE is defined as a structured, organized method
for determining the relationship between factors affecting
a process and the output of that process. An experimen-
talist changes one or several process variables (factors) in
order to observe the effect the changes have on one or
several response variables [3]. DOE is an efficient
procedure for planning experiments so that the results
obtained can be analyzed to yield valid and objective
conclusions. DOE begins with determining the objectives
of an experiment and selecting the process variables for the
study.
Here, DOE is applied to sensitivity analysis of micro-
parameters of contact-bonded particle models. There
are many different DOE methods, and the best choice
depends on the objectives of the analysis and the number
of factors to be investigated. Table 1 presents details
of DOE methods categorized by the experimental
objective they meet and their key references are listed.
DOE methods adopted in this study are PB design
and CCD.
For screening purpose, the PB design method is adopted.
This is a special class of DOE method constructed on
the basis of fractional replication of a full factorial
design [4]. This design allows reliable short listing of a
small number of factors for further optimization and
allows one to obtain, unbiased estimates of linear effects
of all the factors with maximum accuracy for a given
number of observations, the accuracy being the same for all
effects [5].
Responses are functions of several independent variables
and can be expressed as linear combination of these
independent variables. However, in order to precisely
estimate the responses, experiments have to be designed
to allow estimate of interaction and even quadratic effects
of each independent variable. For this purpose, the CCD
method is applied which is one of the Response Surface
Methods (RSMs) and capable of estimating interaction
and quadratic effects [3]. CCD provides high quality
prediction (linear, quadratic, and interaction effects) of a
response surface over the entire design space.
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Table 1
Overview of Design of Experiment (modified from Ref. [27])

Objectives and types of DOE No. of factors Concept Advantages Disadvantages Ref.

For screening
Full factorial design 2–4 Every possible Best possible coverage of Large number of runs [7]
combination tested experiments Number of runs ¼ levelfactor
Fractional factorial design 2–4 or 5– A subset of the full Compromise solution, Only potential average [28]
factorial design with a smaller number of Some high order
runs interactions cannot be
Number of observed
runs ¼ levelfactorn

Plackett–Burman (PB) design 5– Design for seeing effects The minimum number Interactions cannot be [29–33]
of n1 variables in n of runs required observed
runs Good screening tool Applicable only to two level
factor settings
For estimating response surface
Central composite design 2–4 Partial factorial used to Estimates curvature of Moderate number of runs [3]
(CCD) estimate curvature of effect not just direction
effects High quality prediction Requires factor settings
outside the range of the
factors in the factorial part
(5 levels)
Box–Behnken design 2–4 Minimalist central Estimate curvature Less coverage than central [3]
composite Low number of runs composite
Requires 3 levels for Poor quality prediction
each factor

2.3. Optimization their practical physical meanings. Caution must be

The strategy adopted here in optimization is that we try
to get the best set of microparameters for generating a
bonded particle model for which results of uniaxial
compression simulations most closely match those from
actual physical rock test. Constraints are imposed which
affect the computation of solution. Relations between
microparameters are transformed into functional forms
which are imposed on optimization process and those
constraints affect the determination of solution. The
problem is solved by non-linear constrained optimization
programming using Matlab. This will be discussed
thoroughly in Section 4 and the mathematical formulation
is provided in the Appendix A.
3. Application of DOE
3.1. Sensitivity analysis of microparameters using PB design
Table 2 lists the set of microparameters that characterize
a contact-bonded particle model with their minus level
(lower bound) and plus level (upper bound) and zero level
which is an arithmetic mean of the two. The listed seven
microparameters are considered in this study as being the
complete set for generating a contact-bonded particle
model. The values of each plus and minus levels are used
in the sensitivity analysis in PB design. The plus and minus
levels for each microparameters should be defined based on
exercised while setting the level differential, as a small
differential may not show any effect and a large differential
for a sensitive component can mask other components [6].
Example of level assignments in application of two level
full factorial design is presented in Ref. [7].
Based on the behavior of PFC system, one could
recognize that UCS is highly dependent on the strength
that a bond can endure either in normal and/or shear.
Fig. 1 shows linear relation between bonding strength and
UCS. The linear regression fit is obtained through a series
of uniaxial compression simulation by varying the normal
and SBS from 40 MPa up to about 320 MPa. It is assumed
that typical laboratory test results of UCS for hard rocks
fall within a range between 70 and 250 MPa. Therefore,
based on the linear relation 1 and +1 levels of contact
bond strength were assigned as 50 and 200 MPa, respec-
tively. Fig. 2 shows linear relation between ball-to-ball
contact modulus, EC, and Young’s modulus, E. It is
obtained by linear regression fit on the results of a series of
uniaxial compression simulation by varying EC from
16 GPa up to 250 GPa. Typical laboratory test results of
Young’s modulus for hard rocks fall within ranges of
25–70 GPa which give lower and upper bounds for the ball-
to-ball contact modulus, EC. Level assignments for the
factor KNKS is based on Fig. 3, which shows the
relationship between the ratio, kn/ks and the observed
Poisson’s ratio for the Lac du Bonnet granite [1]. It is
assumed that the typical laboratory test results of Poisson’s
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874 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

Table 2
Microparameters needed for generation of contact-bonded particle model

Microparameters (Abbreviation & unit) Uncoded values of each level Transformation from coded to uncoded

1 0 +1

Ball-to-ball Contact Modulus (GPa) 40 70 100 Uncoded ¼ 30  coded+70

Stiffness ratio, KNoverKS (dimensionless) 1.0 2.5 4.0 Uncoded ¼ 1.5  coded+2.5
Ball FRICtion coefficient (dimensionless) 0.25 0.50 0.75 Uncoded ¼ 0.25  coded+0.5
Contact Normal Bond Strength (MPa) 50 125 200 Uncoded ¼ 75  coded+125
Contact Shear Bond Strength (MPa) 50 125 200 Uncoded ¼ 75  coded+125
Ratio Of Standard Deviation to mean of bond 0.24 0.32 0.40 Uncoded ¼ 0.08  coded+0.32
strength (dimensionless)
Minimum Ball RADius (mm) (Rmax/Rmin ¼ 1.66) 0.24 0.36 0.48 Uncoded ¼ 0.12  coded+0.36

400 10
Shear Strength NBS, SBS [MPa]

8
Contact Bond Normal and

300

Stiffness Ratio, kn/ks

~200 (+1 level) 6
200

~4 (+1 level)
4
100
~50 (-1 level)

2
~70 ~250
0 ~1 (-1 level)
0 100 200 300 400 500
~0.10 ~0.30
Uniaxial Compressive Strength, UCS [MPa] 0
0.00 0.10 0.20 0.30 0.40 0.50
Fig. 1. Relation between contact bond normal strength (NBS) and
contact bond shear strength (SBS) and uniaxial compressive strength, Poisson's Ratio (Plane Strain Condition)
UCS. Typical values of UCS for hard rocks fall within the encircled area.
Fig. 3. Relationship between stiffness ratio, kn/ks versus Poisson’s ratio
(modified from Ref. [1]). Typical values of Poisson’s ratio for hard rocks
fall within the encircled area.
200
Ball-ball Contact modulus ,BCM [GPa]

ratio for hard rocks fall within ranges of 0.1–0.3 which give
lower and upper bounds for the factor KNKS. Determina-
150
tion of the lower and upper bounds for the ROSD is more
complicated and requires use of crack initiation stress
threshold for the test material. Crack initiation stress
~100 (+1 level)
100 thresholds are obtained by laboratory tests [8–10], and are
defined as the axial stress at which non-elastic dilation just
begins, identified as the point of deviation from linear
elasticity on a plot of axial stress versus volumetric strain.
50 ~40 (-1 level) Crack initiation stress in a bonded particle model simula-
tion is defined differently. It is defined as the axial stress at
which there exists a specified fraction of total number of
~25 ~70
0 cracks existing in the model at the point when the peak
0 50 100 150 strength has been obtained [1,2,11]. The specified fraction
Young's Modulus [GPa] is governed by a subroutine variable ‘pk_ci_fac’ and it was
changed from 1% to 8% and the corresponding stress
Fig. 2. Linear relation between microparameter BCM (ball-to-ball
contact modulus) and Young’s modulus in uniaxial compression simula-
thresholds were computed (Fig. 4). In this study, we focus
tion. Typical values of Young’s modulus for hard rocks fall within the on the overlapping encircled area at which the given lower
encircled area. and upper bound for ratio of standard deviation to mean
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J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889 875

200 Table 3
Complete design matrix for Plackett–Burman design

No. BCM KNKS FRIC NBS SBS ROSD BRAD

150
1 1 +1 +1 +1 1 1 1
Axial stress [MPa]

2 1 1 1 +1 1 1 +1
3 1 +1 1 1 +1 1 +1
4 +1 1 1 1 +1 1 1
100 5 +1 +1 +1 +1 +1 +1 +1
6 +1 1 +1 +1 +1 1 1
7 +1 +1 +1 1 1 1 +1
8 +1 +1 1 1 1 +1 1
50 9 +1 1 1 +1 1 +1 +1
10 1 +1 1 +1 +1 +1 1
11 1 1 +1 1 1 +1 1
12 1 1 +1 1 +1 +1 +1
0
0.0 0.1 0.2 0.3 0.4 0.5
ROSD (std. dev. / mean of contact bond normal and shear strength)

Fig. 4. Relationship between the ratio of standard deviation to mean of
contact bond normal and shear strength and crack initiation stress. Crack
initiation thresholds are taken from Refs. [8–10].
value of contact bond strength are 0.24 and 0.40,
respectively (Fig. 4). Particle friction coefficient is known
to affect only post-peak response in contact-bonded model
[2]. Because, once a contact bond between two touching
particles breaks, then slip model is activated and slip of the
two particles are governed only by particle friction
coefficient [1]. However, it is not clear to what it should
be calibrated, since there is no such measure which can
quantitatively describe post-peak behavior (e.g. brittle/
ductile deformation, strain-hardening/softening); thus 0.5
is assigned to zero level of particle friction coefficient as a
reasonable non-zero value.
To look into the influence of model resolution on the
responses, minimum particle radius (BRAD) is varied from
0.24 to 0.48 mm. Particle size ration (Rmax/Rmin) is a fixed
value, 1.66. The size distribution of the particles follows
uniform distribution with specified values of minimum and
maximum radii. The average particle diameter of the model
generated by using a minimum particle radius of 0.24 and
0.48 are 0.64 and 1.28 mm, respectively. However, sample
based porosity for both cases are about 16%.
The complete design matrix for PB screening design is
shown in Table 3. As macroscopic responses to be looked
into, three were chosen in the calibration process to
reproduce the strength and deformability of hard rock in
PFC analyses. These three laboratory scale macroscopic
responses are UCS, Young’s modulus, and Poisson’s ratio.
All factor settings (coded) in Table 3 are transformed to
uncoded values by a transformation equation given in the
last column of Table 2. These uncoded values of micro-
parameters are used for generating contact-bonded particle
models, one for the uniaxial compression test simulation
(50 mm width, 100 mm height) and the other for the
Brazilian tensile test simulation (50 mm diameter). These
samples are tested and after the samples have failed UCS,
Young’s modulus, Poisson’s ratio, and Brazilian tensile
strength are calculated (Table 4). One thing that should be
noted in Table 4 is the ratio of compressive to tensile
strength. The ratios are in between 2.4 and 5.2, which are
much smaller than those commonly observed in typical
crystalline and sedimentary rocks (5–10 or 20). Bruno and
Nelson [12] stated that modeling grains with simple circular
cross sections produces an assembly that distributes
compressive loads differently than an assembly composed
of more angular grains. The circular grains are more
efficient wedges, and the use of exclusively circular sections
will therefore tend to underestimate the ratio of the load
required to produce compressive failure compared to the
load required for tensile failure. In order to reproduce
realistic ratio of compressive to tensile strength, one
possible approach might be the use of clustered particle
model in which several particles are bound together with
specified bond strength to represent angular or blocky
grains [2].
Analyzed result of the PB design is presented in Table 5
where for each response, effects and coefficients of the
two microparameters having the biggest impacts are
underlined. The absolute value of the ‘effect’ determines
its relative strength. The higher the value, the greater
is the effect on the response. The sign of the effect
determines which factor setting results in a higher response
measurement. For example, in the case of Y2 (Young’s
modulus), factor KNKS has a negative effect, i.e. 20.60.
This means that if the factor setting of KNKS is shifted
from 1 to +1 level, then this results in decrease of the
response Y2. Constants and coefficients are used to
construct linear regression fits, which will be used as linear
equality and inequality constraints in the optimization (see
Section 4). Linear fits for each response are constructed as
follows:
Y 1 ¼ 101:56 þ 8:83BCM þ 9:18KNKS þ 14:96FRIC
þ 33:84NBS þ 44:60SBS þ 1:85ROSD
 14:30BRAD; ð1Þ
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876 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

Table 4
Results of uniaxial compression simulations on 12 models generated by using sets of microparameters listed in Table 3

No. Y1 UCS (MPa) Y2 Young’s modulus Y3 Poisson’s ratio Y4 Brazilian tensile Y1/Y4 Ratio of compressive to
(GPa) (dimensionless) strength (MPa) tensile strength

1 86.56 23.16 0.234 22.02 3.93

2 58.96 33.75 0.122 15.49 3.80
3 77.98 22.40 0.266 19.45 4.01
4 91.47 86.92 0.100 18.37 4.98
5 196.27 55.37 0.273 51.55 3.81
6 225.02 87.01 0.097 50.26 4.48
7 58.23 55.70 0.265 12.36 4.71
8 45.59 55.81 0.268 9.55 4.77
9 45.74 83.18 0.113 18.93 2.42
10 199.81 23.00 0.247 38.56 5.18
11 46.67 33.64 0.103 10.12 4.61
12 86.37 33.62 0.130 16.70 5.17
Range 46–225 22–87 0.10–0.27 9.6–51.6 2.4–5.2

Table 5
Results of Plackett–Burman screening design

Factors Y1 UCS Y2 Young’s modulus Y3 Poisson’s ratio Y4 Brazilian tensile strength

Effecta coeff.b p Effect coeff. p Effect coeff. p Effect coeff. p

Constant NA NA NA NA
101.56 0.000 49.54 0.000 0.1848 0.000 23.613 0.000
BCM 17.66 42.55 0.0023 6.447
8.83 0.340 21.28 0.000 0.0012 0.698 3.223 0.091
KNKS 18.37 20.60 0.1480 3.937
9.18 0.323 10.30 0.002 0.0740 0.000 1.968 0.248
FRIC 29.93 2.61 0.0023 7.110
14.96 0.141 1.31 0.400 0.0012 0.698 3.555 0.071
NBS 67.68 3.05 0.0076 18.377
33.84 0.014 1.52 0.334 0.0038 0.242 9.188 0.003
SBS 89.20 4.00 0.0013 17.737
44.60 0.005 2.00 0.223 0.0006 0.823 8.868 0.004
ROSD 3.70 4.20 0.0083 1.243
1.85 0.832 2.10 0.205 0.0042 0.210 0.622 0.692
BRAD 28.60 4.40 0.0200 2.400
14.30 0.155 2.20 0.188 0.0100 0.023 1.200 0.456

R-sq (%) 93.33 98.68 99.45 95.76

a
‘Effect’ value is used to determine a relative strength of influence of a factor on a response.
b
‘Coeff.’ is used to construct linear regression fittings, which later used as ‘linear equality constraints’.

Y 2 ¼ 49:54 þ 21:28BCM  10:30KNKS  1:31FRIC
þ 1:52NBS þ 2:00SBS  2:10ROSD  2:20BRAD;
ð2Þ
Y 3 ¼ 0:1848 þ 0:0012BCM þ 0:0740KNKS
 0:0012FRIC  0:0038NBS þ 0:0006SBS
þ 0:0042ROSD þ 0:0100BRAD;
Y 4 ¼ 23:613 þ 3:223BCM þ 1:968KNKS þ 3:555FRIC
þ 9:188NBS þ 8:868SBS þ 0:622ROSD
 1:200BRAD:
The p-value (Table 5) determines whether the influence
of the microparameter on the response is significant
or not. A commonly used level of significance, a is 0.05.
If the p-value is less than or equal to a, then we
conclude that the factor is significant. Fig. 5 shows
another result of PB design analysis. A normal probability
plot is used to find the magnitude and the statistical
ð3Þ significance of single effects. In the PB design, interac-
tions between factors are not observed, and therefore
only single effects are plotted. The line drawn indicates
where the points would be expected to fall if there
was no influence. The distance between a ‘significant’
factor and the line is greater than that between ‘not
ð4Þ significant’ ones.
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a b

c d

Fig. 5. Normal probability plot of the standardized effects for (a) UCS, (b) Young’s modulus, (c) Poisson’s ratio, and (d) Brazilian tensile strength.

Table 6
Order of relative strength of microparameters for each response

Response Relative strength (%)

Strongest effect Moderate effect Weakest effect

Y1 SBS NBS FRIC BRAD[] KNKS BCM ROSD

UCS (35.0) (26.5) (11.7) (11.2) (7.2) (6.9) (1.5)
Y2 BCM KNKS[] BRAD[] ROSD[] SBS NBS FRIC[]
Young’s modulus (52.3) (25.3) (5.4) (5.2) (4.9) (3.7) (3.2)

Y3 KNKS BRAD ROSD NBS[] BCM, FRIC[] — SBS

Poisson’s ratio (77.9) (10.5) (4.4) (4.0) (1.2) (0.7)

Y4 NBS SBS FRIC BCM KNKS BRAD[] ROSD

Brazilian tensile strength (32.1) (31.0) (12.4) (11.3) (6.9) (4.2) (2.2)
Crack initiation stress ROSD[] SBS BRAD[] NBS BCM FRIC KNKS[]
(37.8) (17.4) (14.7) (9.3) (8.6) (7.4) (4.7)

Summary of the PB design result is provided in Table 6
which lists factors in order of their relative strength of
influence on each response. The two most significant
microparameters that affect UCS are SBS and NBS. This
can be understood intuitively because the stronger the
bond strength, the higher the model can resist against bond
breakings and their propagation. Most of the uniaxially
compressed models exhibited localized ‘shear band’ style of
failure. At the initial stage of loading, cracks (bond
breakages) are formed uniformly inside the sample.
Further loading results in concentration of cracks along
the future major shear band which leads to model failure.
At the post-peak loading regime, a distinct shear band is
formed and the upper and lower blocks are sheared against
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878 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

each other, and sliding results in shear bond breakages and 4000
frictional slips between particles adjacent to the shear band a
[13]. Further loading in the post-peak loading regime may
produce the residual strength build up. Once the model is ROSD = 0.24
3000 Gaussian distribution
failed by normal and/or shear breakages of bonds and falls

Number of bonds
into the post-peak loading regime, the factor FRIC
becomes the most influencing factor for the model strength
because it controls the frictional sliding between two blocks 2000
separated by formation of shear band. This explains why
the factor FRIC takes the 3rd priority in strength order for
UCS (Table 6). For Brazilian tensile strength (Fig. 5), the 1000
effect of the NBS is a bit stronger than that of the SBS. Mean value (200 MPa)
Both NBS and tensile strength are physically correlated to
the resistance against external pulling force in particle scale
and in sample scale, respectively. Young’s modulus is 0
0 100 200 300 400 500
highly correlated to the particle scale contact modulus. For
4000
Poisson’s ratio, it is stated in references that the value of
the macroscopic Poisson’s ratio is related to the ratio of b
normal to shear stiffness, kn/ks (KNKS) [1,2]. This ratio
also affects the proportion of load that is carried in the 3000
shear and normal modes at the contacts in an arbitrary ROSD = 0.40
Number of bonds
Gaussian distribution
assembly, and thereby influences the macroscopic failure
mechanisms. Crack initiation stress is controlled by the
2000
ratio of standard deviation to the mean material strength.
Increasing this ratio (ROSD) lowers the stress at which the
first crack initiates. Fig. 6 shows histograms of number of Mean value (200 MPa)
bonds versus contact bond normal strength. An increase of 1000
ratio of standard deviation to mean strength (i.e. from 1
to +1 level ROSD) results in wider distribution which
means that more bonds are assigned high strength (Region 0
a). However, this also means that there is almost the same 0 100 200 300 400 500
probability to get bonds assigned with low strength 4000
(Region b), i.e. increasing this ratio lowers the stress at c
which the first crack initiates [2].
3000
3.2. Response surface analysis using CCD
Number of bonds

Once the two microparameters having the biggest

impacts are screened out of the original seven, then RSM 2000
is applied to estimate the non-linear relations between the
selected two microparameters and macroscopic responses. Region b
The RSM consists of a group of techniques used to find
1000
relations between one or more measured responses and a
Region a
number of given input variables. Under some circum-
stances, a model involving only main effects and interac-
tions may be appropriate to describe a response surface 0
when analysis of the results reveal no evidence of pure 0 100 200 300 400 500
quadratic curvatures in the response of interest. In other Contact bond normal strength [MPa]
circumstances, a complete description of the response Fig. 6. Histograms of number of bonds versus contact bond normal
behavior might require a quadratic (or cubic) model. One strength for the factor ‘ROSD’ setting 1 level (a) and +1 level (b).
of the methods used to predict quadratic curvature of the
response is a CCD. It contains an imbedded factorial or
fractional factorial design with center points that are space to a star point is 7a. In this case, there are two
augmented with a group of ‘star points’ that allows factors with two levels, therefore the number of factorial
estimation of curvature (Table 7). If the distance from runs is four, resulting a ¼ O2 [3]. Details of CCD are
the center of the design space to a factorial point is 71 unit explained in applications provided in the references listed
for each factor, the distance from the center of the design in Table 1.
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J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889 879

Table 7
Complete design matrix for Central Composite Design

Table 8
Design matrices used in Central Composite Design and the results

No. NBS SBS Y5 Y8 BCM KNKS Y6 KNKS BRAD Y7

1 O2 0 32.81 6.58 0 0 45.92 O2 0 0.255

2 1 1 75.04 16.48 0 O2 36.79 0 0 0.194
3 1 1 50.39 11.22 0 0 45.92 1 1 0.114
4 1 1 69.08 16.68 0 0 45.92 0 0 0.194
5 1 1 215.42 47.63 1 1 22.48 O2 0 0.019
6 0 0 128.79 30.29 1 1 55.78 1 1 0.093
7 0 0 128.79 30.29 O2 0 18.55 0 O2 0.178
8 0 0 128.79 30.29 0 O2 70.92 0 O2 0.202
9 0 0 128.79 30.29 0 0 45.92 0 0 0.194
10 0 0 128.79 30.29 O2 0 72.98 1 1 0.250
11 O2 0 157.12 38.87 0 0 45.92 0 0 0.194
12 0 O2 154.54 40.89 1 1 34.68 0 0 0.194
13 0 O2 26.69 6.59 1 1 85.79 1 1 0.252

The results of the CCD analysis are presented in Table 8. main factors. The following equations are constructed
For the responses Y5 (UCS) and Y8 (Brazilian tensile using the coefficients in Table 9 and are used as ‘non-linear
strength), the two most significant microparameters inequality constraints’ in Section 4.
selected are NBS and SBS. For the response Y6 (Young’s
modulus), microparameters BCM and KNKS are selected Y 5 ¼ 128:79 þ 41:86NBS þ 43:97SBS  14:49NBS2
and for the response Y7 (Poisson’s ratio), KNKS and
 16:66SBS2 þ 30:42NBS  SBS; ð5Þ
BRAD are selected. For each response, the selected two
microparameters that have significant effect on the Y 6 ¼ 45:92 þ 20:17BCM  11:31KNKS  0:11BCM2
responses are clearly visible in normal probability plots in
Fig. 5. The reason for the two factors being selected among þ 3:93KNKS2  4:45BCM  KNKS; ð6Þ
the seven is that in order to present a response surface in 3 Y 7 ¼ 0:194 þ 0:078KNKS þ 0:006BRAD
dimensional space, two axes are necessary one for the x-
 0:025KNKS2 þ 0:001BRAD2
and the other for the y-direction variation. Table 9 lists
coefficients obtained from the CCD analysis which are  0:006KNKS  BRAD; ð7Þ
used to construct regression fits describing response
surfaces in Fig. 7 for each response. Comparing to Table Y 8 ¼ 30:29 þ 10:28NBS þ 10:59SBS  3:84NBS2
5, it contains coefficients for the two-factor-interaction
effects and for the quadratic (squared) effects of single  3:32SBS2 þ 6:42NBS  SBS: ð8Þ
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880 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

Table 9
Results of Central Composite Design analysis

Terms Y5 coeff. Y8 coeff. Terms Y6 coeff. Terms Y7 coeff.

Constant 128.79 30.29 Constant 45.92 Constant 0.194

NBS 41.86 10.28 BCM 20.17 KNKS 0.078
SBS 43.97 10.59 KNKS 11.31 BRAD 0.006
NBS2 14.49 3.84 BCM2 0.11 KNKS2 0.025
SBS2 16.66 3.32 KNKS2 3.93 BRAD2 0.001
NBS  SBS 30.42 6.42 BCM  KNKS 4.45 KNKS  BRAD 0.006
R2 (%) 99.4 98.6 R-sq (%) 99.7 R-sq (%) 98.9

a b

c d

Fig. 7. Contour plots of response surfaces for each response. (a) UCS, (b) Young’s modulus, (c) Poisson’s ratio, and (d) Brazilian tensile strength.

4. Application to optimization modulus, and Poisson’s ratio. As mentioned in Section 2,

Optimization technique is used to calculate the micro-
parameters that give the closest match between the results
from a laboratory test and those from a simulation. In this
study, we are interested in matching UCS, Young’s
in order to formulate an optimization problem it is
required to express the problem including its objective
and circumstances in mathematical form.
A detailed explanation on formulating an optimization
problem is given by Venkataraman [14] and adopted in this
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J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889
study (see Appendix A). The objective is to make the
absolute value of the difference between the two UCS
values, one from laboratory test and the other from
simulation, close to zero. It can be rewritten into a
functional form as follows:
Objective function; f :¼MinimizejSimulation result
 Laboratory test resultj
To construct the objective function, the ‘Simulation
result’ is replaced by the regression fit obtained by the CCD
analysis, the 2nd order polynomial regression fit labeled
(5). Several constraints are imposed on the optimization
problem in order to restrict the solution within reasonable
ranges and to give it a physical basis. Four different types
of constraints and their definitions are summarized as
follows:
4.1. Type 1—linear equality constraints
The UCS of bonded particle model should be equal to
that of a tested rock specimen (UCS*). Eq. (1) is used to
formulate this constraint. Young’s modulus of bonded
particle model should be equal to that of a tested rock
specimen (Young’s modulus*). Eq. (2) is used to formulate
this constraint. Poisson’s ratio of bonded particle model
should be equal to that of a tested rock sample (Poisson’s
ratio*). Eq. (3) is used to formulate this constraint.
4.2. Type 2—linear inequality constraints
The ratio of UCS to Brazilian tensile strength of bonded
particle model should be in the range between 3 and 10.
The UCS of bonded particle model and its Brazilian tensile
strength are represented by Eqs. (1) and (4), respectively.
The ratio of SBS to NBS should lie in the range between 1
and 3. It is assumed that NBS and SBS are physically
related to mode I and mode II fracture toughness (KIC,
KIIC). Ratios of KIIC to KIC are in fair agreement with the
ratio of 1–3 commonly referred to in Refs. [15–18].
4.3. Type 3—non-linear inequality constraints
The ratio of UCS to Brazilian tensile strength of bonded
particle model should lie in the range between 3 and 10.
The UCS of bonded particle model and its Brazilian tensile
strength are represented by Eqs. (5) and (8), respectively.
The only difference from the linear inequality constraint is
that Eqs. (5) and (8) are functions of only NBS and SBS
and they involve interaction and squared effects of NBS
and SBS.
4.4. Type 4—side constraints
Each microparameter should lie between their prescribed
lower and upper limits. This constraint regulates the
881
calculation so that the solution stays within the ‘feasible’
or ‘acceptable’ region.
The optimization problem is solved by using the function
‘fmincon’ provided in MATLAB optimization toolbox
(version 2.0) [19]. A set of microparameters are represented
by a vector [x], which is called ‘optimum’ because it is
supposed to satisfy the objective as well as the imposed
ð9Þ constraints. A set of microparameters is computed at each
computation step, and the optimization solver keeps track
of values of the objective function (Fig. 8a) and searches
for the optimum solution (Fig. 8b) and checks whether the
imposed constraints are satisfied.
5. Verification of solutions
The final step is to check the adequacy of the optimum
solution. The optimization process is supposed to provide
the best set of microparameters for model generation,
which give the closest match between the results of
laboratory uniaxial compression test and those from a
uniaxial compression simulation on the generated models.
The adequacy and optimality of the solution can be verified
by comparing the results of laboratory test and simulation.
Comparisons are made in two different ways, i.e.
quantitative and qualitative.
5.1. Quantitative comparison
As an example to examine the quantitative comparison,
results of uniaxial compression test on Wonju granite are
set as the target properties to be reproduced [20]. The
results from laboratory test are inserted into the optimiza-
tion problem solver and the optimum set of micropara-
meters is calculated which gives the closest match between
the UCS, Young’s modulus, as well as Poisson’s ratio from
the simulation and those from laboratory test. The
obtained optimum set of microparameters has to be
transformed to uncoded values using transformation
equation provided in Table 2 and are used as inputs for
bonded particle model generation (50 mm width, 100 mm
height). If the discrepancy between the results for
laboratory test and those from uniaxial compression
simulation on the generated models are within 5% range
of relative error, then we conclude that a bonded particle
model generated by obtained microparameters is adequate
to represent a target physical rock material and can be
further applied to more complicated problems. Table 10
lists a set of optimum microparameters both in coded and
uncoded format, that give an excellent agreement between
the results from laboratory testing of Wonju granite [20]
and those from numerical estimation. The results of the
uniaxial compression simulations are listed in the last
column of Table 10. Different packing results in different
model strength. Therefore, in order to look into it, using
the same optimum set of microparameters five models
with different packing arrangements and microstrengths
were created by varying the seed number of the random
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882 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

a 80

70

60
Value of objective function
50

40

30

20

10

-10
0 20 40 60 80 100
Iteration
2
b optimum solution
BRAD

0
-2
2
ROSD

0
-2
2
SBS

0
-2
2
NBS

0
-2
2
FRIC

0
-2
2
KNKS

0
-2
2
BCM

0
-2
0 20 40 60 80 100
Iteration

Fig. 8. Process of solution searching in optimization problem. (a) Values of the objective function and (b) values of seven microparameters in every
computation iteration.

number generator during model genesis. The results listed
in Table 10 are: mean, standard deviation, variability, and
relative error (%). Mean values are 176.3 MPa, 44.7 GPa,
and 0.23 for UCS, Young’s modulus and Poisson’s ratio,
respectively. All are within 5% relative error range and
show fair agreements.
Comparisons between the stress–strain curves from a
laboratory test and those from uniaxial compression simula-
tion are shown in Fig. 9. The curve denoted by filled circles
represents the data from laboratory testing. UCS, Young’s
modulus and Poisson’s ratio are calculated from the
stress–strain curves. The elastic constants were obtained for
the middle portions of the curves where more or less linear
relation between the stress and strain is maintained. The
target UCS, Young’s modulus, and Poisson’s ratio are
150.0 MPa, 24.4 GPa, and 0.23, respectively.
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J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889 883

Table 10
Optimum set of microparameters for reproducing target properties of Wonju granite [20]

Solution [x] x1 BCM x2 KNKS x3 FRIC x4 NBS x5 SBS x6 ROSD x7 BRAD

Coded 0.1017 0.4348 1.0000 0.2713 0.9190 1.0000 0.0298

Uncoded 73.0510 (GPa) 3.1522 (dimensionless) 0.7500 145.3475 (MPa) 193.9250 (MPa) 0.4000 (dimensionless) 0.3636 (mm)
(unit) (dimensionless)

Target Numerical estimation by regression Bonded particle model simulations

Properties of Wonju granite fits mean7s.d. (variability and relative error %)

UCS 173 (MPa) 173a/173b 176.373.91 (0.022, 1.87%)

Young’s modulus 46 (GPa) 46/44 44.770.36 (0.008, 2.91%)
Poisson’s ratio 0.220 (dimensionless) 0.220/0.224 0.2370.02 (0.087, 4.35%)

a
Estimate from linear regression fit.
b
Estimate from quadratic regression fit.

180
Series of PFC simulation
Mean± S.D. (variability, relative error %)
160 UCS: 151.5± 3.9 (0.03, 1.0%)
Young’s modulus: 26.2± 0.9 (0.03, 6.9%)
Poisson’s ratio: 0.24± 0.01 (0.04, 4.2%)

140 Laboratory test

- lateral strain

120
Laboratory test
Axial stress [MPa]

- axial strain

100

80

Laboratory test
60 UCS: 150.0 MPa
Young’s modulus: 24.4 GPa
Poisson’s ratio: 0.23
40

Nonlinear portion
20 due to grain boundary
sliding & closing of
preexisting cracks.
0
-0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010
Strain [---]

Fig. 9. Comparison of stress–strain curves from laboratory test and PFC uniaxial compression simulation.

First estimate of UCS, Young’s modulus, and Poisson’s
ratio from uniaxial compression simulations are shown in
Fig. 9. The elastic constant are computed using the stress
and strain increments occurring between the start of the
test and the point at which one-half of the peak stress has
been obtained (tangent method). The elastic constants
corresponding with a state of plane strain are obtained via:
n ¼ n0 =ð1 þ n0 Þ,
E ¼ E 0 ð1  n2 Þ,
where n0 and E0 are Poisson’s ratio and Young’s modulus
corresponding with a state of plane stress for a 2D bonded
particle model [2].
The estimates show relative errors of 1.0%, 6.9%, and
4.2% for UCS, Young’s modulus, and Poisson’s ratio,
respectively. Numerical estimations by regression fits show
perfect agreements. Though the optimum set of micro-
parameters is supposed to provide close match, errors are
unavoidable because of the inherent randomness of particle
placement in model generation. Four additional simula-
tions are done on models with different packing arrange-
ments but with same microparameters (Fig. 9). This shows
that the strength and deformability of the model generated
(10)
by using the optimum set of microparameters are
independent on different particle packing. It is stated that
(11)
the variability of peak strength is greater than the
variability of the elastic constants, because peak strength
measures a complex critical-state phenomenon involving
extensive damage formation and interaction, whereas the
elastic constants merely measure the deformability of the
particle assembly before any significant damage has
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884 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

developed [2]. However it shows that the variability of the
peak strength is similar to those of elastic constants. Much
more strain is observed in the rock specimen due to
processes not captured in the bonded particle model, such
as grain boundary sliding and closing of preexisting cracks.
Due to the processes mentioned above, stress–strain curves
of laboratory test and simulations are out of accordance.
However, this study focuses more on matching the peak
strength and the intrinsic elastic properties. One possible
way to resolve this mismatch between the shapes of the
stress–strain curves at low strains is presented in Section 6.
For additional verification, the same procedure has been
applied to reproduce mechanical properties of rock types
listed in Table 11. Targets—UCS, Young’s modulus and
Poisson’s ratio—are put into optimization problem solver
and the resulting optimum sets of microparameters for
each different rock types are used to generate bonded
particle models. Uniaxial compression simulations are
carried out on these models and the results are listed in
Table 11. For those rock types showing ‘feasible’ nature of
solutions, quantitative comparisons give ‘fair’ and ‘good’
matches, whereas ‘not feasible’ nature of solution means
that the optimum set of microparameters cannot be
obtained within the acceptable region defined as side
constraints. These ‘not feasible’ solutions should be further
investigated. One possible explanation is that the value of
Poisson’s ratio of Lac du Bonnet granite (0.26) [2] sits too
close to the boundary of prediction range (Fig. 7c).
Poisson’s ratio of Hwangdeung granite (0.28) [21], Kimachi
sandstone (0.27) [22] and Mizunami granite (0.37) [23] sit
outside of the prediction range. However, the reason why
the solution for Flechtingen sandstone shows ‘not feasible’
is unsolved and it is left for future study.
5.2. Qualitative comparison
Verification of qualitative matching involves comparing
modes of failure (e.g. uniaxial splitting, shear localized
faulting, brittle/ductile), distribution of cracks (e.g. loca-
lized and diffused) and their coalescences and propagation,
which cannot be easily quantified. Though the optimum
solution provides a quantitatively good agreement, it
should always be noted that some other set of micro-
parameters could exist which provide similar or even better
agreements. Therefore, the optimality of the solution has to
be examined in qualitative way as well. In this section,
optimality of solution is investigated by comparing crack
localization and propagation in laboratory tests and in
bonded particle model simulations.
Asymmetric triaxial compression tests on Aue granite
were carried out [24]. This asymmetric triaxial compression
test was designed to investigate pure rock fracture and
pure rock friction properties. From a physical point of
view, this asymmetric test represents a new approach in

Table 11
Comparisons between laboratory test results and PFC uniaxial compression simulations of various rock types

Rock type Laboratory test result & Uniaxial compression simulation (relative error %) Nature of solution Ref.
I: Igneous
M: Metamorphic

S: Sedimentary UCS (MPa) Young’s modulus (GPa) Poisson’s ratio (dimensionless)

Aue granite I 13477 4878 0.19 Feasible [34]

136.0 (o5%) 46.5 (o1%) 0.21 (o10%)
Daejeon granite I 161.7 50.9 0.22 Feasible [35]
158.8 (o5%) 48.1 (o10%) 0.23 (o5%)
Pocheon granite I 162 48.8 0.25 Feasible [20]
161.9 (o5%) 45.6 (o10%) 0.27 (o10%)
Wonju granite I 173 46.0 0.22 Feasible [20]
176.0 (o5%) 45.3 (o5%) 0.22 (o5%)
Carrara marble M 10176 49 0.23 Feasible [36]
106.7 (o10%) 49.4 (o5%) 0.24 (o5%)
Yeosan marble M 61 50.5 0.24–0.27 Feasible [21]
79.9 (410%) 50.1 (o5%) 0.23 (o5%)
Rüdersdorf limestone S 40 22 0.22 Feasible [37]
55.8 (410%) 26.7 (410%) 0.22 (o5%)
Hwangdeung granite I 162 50.7 0.28 Not feasible [21]
NA NA NA
Lac du Bonnet granite I 200722 6975.8 0.26 Not feasible [2]
NA NA 70.04
Mizunami granite I 166735 5078 0.37 Not feasible [23]
NA NA NA
Flechtingen sandstone S 96713 2175 0.12 Not feasible [18]
NA NA NA
Kimachi sandstone S 48 6.5 0.27 Not feasible [22]
NA NA NA
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J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889
understanding the brittle failure of rock under controlled
laboratory conditions with the path of the propagating
rupture front known [25]. While symmetric loading
configuration, either uniaxial or triaxial, carry the ambi-
guity of the final fault propagation path, the asymmetric
test eliminates this degree of freedom. Asymmetric triaxial
compression test was reproduced by bonded particle model
simulation to investigate whether the optimum set of
microparameters for model build-up is capable of reprodu-
cing the damage pattern, i.e. crack localization, coales-
cence, and propagation, closely to the damaged pattern
observed in laboratory tests. Bonded particles model
representing Aue granite are generated using the set of
microparameters obtained by optimization process. Sche-
matic of test setup is shown in Fig. 10. The edge of the steel
loading plate at the top of the core causes a highly stressed
region from where a shear rupture is forced to propagate.
In bonded particle model simulation, length of the top wall
was cut to 30 mm, leaving the upper left portion of the
model unloaded. Loading by top and bottom walls was
applied in fixed displacement rate control. Traces of
rupture planes visible from epoxy saturated core halves
after the test are shown in Fig. 11. Three different
magnitudes of confining pressure were applied; a:
0.1 MPa, b: 10 MPa, and c: 40 MPa. It is observed that
the rupture propagates into the dilatational side of fault at
0.1 MPa confinement (Fig. 11a) and into the compressional
side of fault at higher confining pressures (Figs. 11b and c).
Fig. 10. Schematic of experimental setup for asymmetric triaxial
compression test.
885
For bonded particle model simulations, two different
sets of microparameters were used for model generation.
Both sets provided close match to the results of laboratory
test (Table 12). The major difference between these sets is
that in set 1 model, NBS and SBS were set to equal so that
both tensile and shear micro-failures are possible. In
determining microparameters for set 2 model by optimiza-
tion process, another constraint was adopted which is that
the ratio of SBS to NBS should sit within a range between 2
and 3 (2pSBS/NBSp3). This constraint was applied based
on the experimental finding, which is that the ratio of mode
II and mode I fracture toughness for Aue granite is 2.6, i.e.
KIIC/KIC ¼ 2.6 [18]. It is assumed that NBS and mode I
fracture toughness are physically related since they both
represent resistance against tensile breaking. Also, SBS is
assumed to be identical to mode II fracture toughness
because they are quantities describing resistance against
shear breaking.
The rupture paths were numerically reproduced by
bonded particle model simulations. Fig. 12 shows distribu-
tion of crack events in two different models loaded by fixed
displacement rate control (0.5 m/s of platen loading
velocity) and subjected to 0.1 and 10 MPa confining
pressures. In the model generated by using set 1 micro-
parameters, at 0.1 MPa confinement the rupture path could
not be reproduced as it is observed in laboratory test
(Fig. 11a) which starts from the indenter tip and
propagates to the dilatational side. Much more realistic
rupture path was reproduced in the model generated by set
2 microparameters. Also the rupture paths reproduced in
bonded particle model simulations show distinct difference
between the two models generated by set 1 and set 2
microparameters. In set 1 model, the rupture path is
observed to be concave upward whereas the rupture path in
set 2 model concaves downward. Comparison to experi-
mental finding reveals that the rupture path reproduced in
set 2 model is closer to reality than that in set 1 model.
Quantitative and qualitative comparisons between the
results of bonded particle model simulations and those of
laboratory tests reveal that the set of microparameters
obtained through the series of procedure developed in this
research provides reliable results.
6. Discussion and suggestion for future study
In this study, a new approach for obtaining a set of
microparameters for bonded particle model generation is
introduced which incorporates DOE and optimization
method. However, currently, the newly devised approach
has some defects, which should be further improved in
order to have much use.
One disadvantage of PB design method is that it does not
consider interaction between factors. However, it is not
conclusive whether interaction effects are crucial and
should be considered. In order to fully consider the
interaction effects, one possible way is to carry out a full
factorial analysis [3,7] in expense of calculation time.
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886 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889

Fig. 11. Fracture planes after indenter tests in epoxy-saturated half cores of granite at zero (a), 10 MPa (b) and 40 MPa (c) confining pressure.

Table 12 peak behaviors (brittle/ductile) will be by changing the

Microparameter sets for model generation and results of uniaxial particle friction coefficient. To quantify the influence of the
compression simulations on the two models particle friction coefficient on post-peak behaviors, one
Microparameters Microparameters for Microparameters for possible solution is to consider an additional response
set 1 model set 2 model which can describe the post-peak behavior in a quantitative
way, for example residual strength.
BCM 95.0 GPa 96.6 GPa
KNKS 2.0 2.5
Most of the rock samples exhibit non-linear portion of
FRIC 0.75 0.44 the stress–strain curves at low strains as shown in Fig. 9.
NBS 130 MPa 100 MPa This non-linear portion is due to grain boundary sliding
SBS 130 MPa 200 MPa and closing of pre-existing cracks, which are not captured
ROSD 0.25 0.32 in bonded particle model simulations. This mismatch in the
BRAD 0.25 mm 0.25 mm
shape of stress–strain curves at low strains can be resolved
Target properties Set 1 model Set 2 model (relative error, by making some of the contacts unbonded after the model
(relative error, %) build-up, i.e. assigning zero bonding strength, so that grain
%) boundary and sliding processes and crack closure are
captured. According to the mechanism of contact-bonding
UCS: 137 Mpa 137 MPa (0%) 145 MPa (5.8%)
Young’s modulus: 69 GPa (1.4%) 65 GPa (7.1%) model, when a contact bond is removed, then the slip
70 Gpa model is activated at the contact which is dependent on
Poisson’s ratio: 0.19 0.16 (15.8%) 0.20 (5.3%) particle friction coefficient. Particle boundary sliding may
occur at the unbonded contacts which makes the model
undergo much more strain at the same load level compared
to the case when there are no such unbonded contacts. This
Among the seven microparameters covered in this study, will eventually reduce the mismatch in the shape of the
quantitative measure of influence that the particle friction stress–strain curves at low strains. The question is how
coefficient (FRIC) has on post-peak characteristics of many? To resolve this problem, additional factor has to be
macroscopic responses has not been found. Boutt et al. [26] added which relates the percentages of number of contacts
carried out an extensive sensitivity analysis attempting to to be unbonded (quantity A) and the amount of non-linear
elucidate which microparameters exerted the strongest portion in the stress–strain curves (quantity B) obtained in
control on the macroparameters of interest. They found the laboratory test. Once the relation between these two
that particle friction coefficient and particle clustering quantities (A & B) is established, then this can be put into
attributes were found to increase the slope of the optimization solver as additional constraint regulating the
compressive failure envelop. According to the reference it solution searching process.
is stated that one can vary the particle friction coefficient to The newly devised method is currently applicable only to
reproduce post-peak behavior [2]. In this approach, those rock materials with their physical properties falling
however, only those responses related to peak strength within the following ranges: UCS (40–170 MPa), Young’s
and elastic constants are discussed. Therefore, it is not modulus (20–50 GPa) and Poisson’s ratio (0.19–0.25).
possible to show how different the characteristics of post- Optimization solver gives ‘not feasible’ solutions for
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J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889
Fig. 12. Crack formations in asymmetric triaxial compression simulations
on the generated two models using set 1 and set 2 microparameters
subjected to 0.1 MPa (a,c) and 10 MPa (b,d) confining pressure. (a) set 1
model at 0.1 MPa confinement; (b) set 1 model at 10 MPa confinement; (c)
set 2 model at 0.1 MPa confinement; (d) set 2 model at 10 MPa
confinement.
properties of rock material, especially Poisson’s ratios,
deviating from the ranges stated above. Those ‘not feasible’
solutions mean that an optimum solution cannot be
obtained which satisfies all the constraints imposed at the
same time. In order to obtain solutions for the rock
materials showing ‘not feasible’ nature of solution in Table
11, the feasible region for Poisson’s ratio has to be widened
so that it covers up to 0.40 by reassigning +1 level of factor
KNKS.
The new approach to obtain microparameters has been
applied only to contact-bonded particle models. Often use
of parallel-bonded particle model simulations is motivated
887
because of the advantage that explicit expression of grains
joined by cementing material is possible. Therefore, it is
worth trying sensitivity analyses of microparameters and to
apply the overall technique to calibration of parallel-
bonded particle model.
In this research, it is assumed that NBS and SBS are
physically related to mode I and mode II fracture
toughness, because both are inherent properties of rock
material which describe resistances to normal direction and
tangential direction breakings. Currently their relations are
used as another constraint simply by assuming that
fracture toughness (KIC, KIIC) is identical to bond strength
(NBS, SBS). Their physical relations should be further
quantified, since relations between KIC and KIIC are known
for various rock types, it might be possible also to deduce
the relation between NBS and SBS and use this criterion as
another constraint that the optimization solver must
satisfy. This would increase the accuracy of the solutions
and provide reasonable physical basis, because the
philosophy of the optimization is that the more constraints
we have the more precise solution we get. The fracture
mechanics behavior of the bonded particle models has been
reproduced. Furthermore, their formal equivalences be-
tween the mechanisms and parameters of the bonded
particle model and the concepts and equations of Linear
Elastic Fracture Mechanics have been established [2]. It is
found that the fracture toughness is related to the
properties of the bonded particle model, because particle
radius enters into the expression and it is suggested that
particle sizes should not be chosen arbitrarily if it is
required to match fracture toughness. If the particle sizes
are predetermined before they are inserted to optimization,
the computation time would be reduced and more reliable
solutions would be guaranteed.
7. Conclusions
A new approach for obtaining a set of microparameters
for contact-bonded particle models is introduced which
incorporates DOE methods and optimization techniques.
By PB design, sensitivity of microparameters to macro-
scopic responses was quantified and for each macroscopic
response two microparameters were selected which have
the biggest impact. CCD method was used to estimate the
non-linear relations between the two selected micropara-
meters and the macroscopic responses. Quantified linear
and non-linear relations between microparameters and
macroscopic responses resulted from PB design and from
CCD were modified to fit into optimization problem.
Optimization technique has been successfully applied to
calculate the optimum set of microparameters that gives
fair match between the results from laboratory tests on
various rock types covered in this study and those from
uniaxial compression simulations on the bonded particle
models. However, for those solutions showing ‘not feasible’
nature of solution, additional work (reassigning factor
levels for KNKS) is needed.
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888 J. Yoon / International Journal of Rock Mechanics & Mining Sciences 44 (2007) 871–889
Currently, the method provides adequate solutions and
shows relatively fair applicability to simulations of rock
materials with their physical properties falling within the
following ranges: UCS (40–170 MPa), Young’s modulus
(20–50 GPa), and Poisson’s ratio (0.19–0.25). The pre-
sented approach could be useful at the onset of bonded
particle modeling especially in choosing proper sets of
microparameter for models generation.
Acknowledgments
I thank those people who have done thorough reviews
on this paper: David Potyondy from ItascaCG, Ove
Stephansson, Tobias Backers, Arno Zang, Sergei Stanchits,
Erik Rybacki, and Georg Dresen,all from GFZ, and three
unknown reviewers. I especially thank the staff at GFZ for
providing me challenging questions and also sharing
valuable discussion. This work was supported by the
Korea Research Foundation Grant (M07-2004-000-10121-
0).
Appendix A
Formulation of optimization is provided as follows.
Detailed explanation on each of the elements in optimiza-
tion problem is given in [14]. The standard format of the
general abstract mathematical model is given as
Minimize f ðx1 ; x2 ; . . . ; xn Þ ðObjective functionÞ
Subject to : hk ðx1 ; x2 ; . . . ; xn Þ ¼ 0; k ¼ 1; 2; . . . ; l
ðEquality; linear and=or nonlinearÞ
gj ðx1 ; x2 ; . . . ; xn Þ  0; j ¼ 1; 2; . . . ; m
ðInequality; linear and=or nonlinearÞ
xli  xi  xui ; i ¼ 1; 2; . . . ; n ðSide constraintsÞ.
Expression of the above mathematical model in natural
language is ‘‘Minimize the objective function f, subject to l
equality constraints, m inequality constraints, with the n
design variables lying between prescribed lower and upper
limits’’. The followings are mathematical expression of
optimization problem applied in this study.
A.1. Problem formulation
Objective function:
Minimizej128:79 þ 41:86x4 þ 43:97x5  14:49x24
 16:66x25 þ 30:42x4 x5  UCS j.
Subject to:
Type 1—Linear equality constraints
101:56 þ 8:83x1 þ 9:18x2 þ 14:96x3 þ 33:84x4
þ 44:60x5 þ 1:85x6  14:30x7  UCS ¼ 0,
49:54 þ 21:28x1  10:30x2  1:31x3 þ 1:52x4 þ 2:00x5
 2:10x6  2:20x7  Young’s modulus ¼ 0,
0:1848 þ 0:0012x1 þ 0:0740x2  0:0012x3  0:0038x4
þ 0:0006x5 þ 0:0042x6 þ 0:0100x7  Poisson’s ratio ¼ 0.
Type 2—Linear inequality constraint (3pY1/Y4p10)
 30:721 þ 0:839x1  3:276x2  4:295x3  6:276x4
 17:996x5 þ 0:016x6 þ 10:700x7 p0 ð3nY 4  Y 1p0Þ,
 134:57  23:40x1  10:50x2  20:59x3  58:04x4
 44:08x5  4:37x6  2:30x7 p0 ðY 1  10nY 4p0Þ.
—Linear inequality constraint (1pSBS/NBSp3)
0x1 þ 0x2 þ 0x3 þ 1x4  1x5 þ 0x6 0x7 p0 ðNBS  SBSp0Þ
0x1 þ 0x2 þ 0x3  9x4 þ 3x5 þ 0x6 þ 0x7  10p0
ð3NBS þ SBSp0Þ.
Type 3—Non-linear inequality constraints (3pY5/
Y8p10)
 37:92  11:01x4  12:20x5 þ 2:97x24 þ 6:66x25
 11:15x4 x5 p0 ð3nY 5  Y 8p0Þ,
 174:11  60:98x4  61:93x5 þ 23:91x24 þ 16:66x25
 33:81x4 x5 p0ðY 5  10nY 8p0Þ.
Type 4—Side constraints
1pxi p þ 1; i ¼ 1; 2; . . . ; 7,
where x1 ¼ BCM, x2 ¼ KNKS, x3 ¼ FRIC, x4 ¼ NBS,
x5 ¼ SBS, x6 ¼ ROSD, x7 ¼ BRAD (x1,x2,...,x7 are in
coded format), UCS*, Young’s modulus* and Poisson’s
ratio* are results from laboratory tests on rock samples,
Y1: UCS, Y4: Brazilian tensile strength estimated by linear
regression fits, Y5: UCS, Y8: Brazilian tensile strength
estimated by non-linear regression fits.
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