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Automated identification and calculation of the parameters of nonlinear
material models
Ralf Mohrmann
Gregor Schmich
FraunhoferInstitut für Werkstoffmechanik
D79108 Freiburg, Wöhlerstrasse 11, Germany
1 Abstract
Material models can be defined as a set of ordinary differential equations or as an analytical
function. Usually, material models include model parameters. These model parameters are
adjusted with respect to experimental data.
A numerical tool, called FitIt [:fitit], for an automated optimisation of model parameters is
described. The underlying methods are the LevenbergMarquardt method and the simple
Gradientmethod. First and second order derivatives of a quality function with respect to the
model parameters are used. The derivatives are calculated numerically; an empirical method for
the calculation of these derivatives is established.
2 Introduction
Usually, the development of complex material models is difficult and time consuming. Stability
and convergence are the main aspects for choosing a typical numerical method i.e. for nonlinear
parameter optimisation or for numerical integration of a set of differential equations. Here, these
and other numerical methods are discussed. All methods are included in a proprietary software,
called FitIt, which is designed to support the development of material models. The model
parameters are adjusted with respect to experimental data. FitIt can be used for models defined
as a set of ordinary differential equations or as analytic functions, respectively.
3 Theory and numerical methods
The theoretical background and the numerical methods are describes here in order understand
the details of the implementation of FitIt. The FitIt user interface hides most of these details from
the FitIt user. Therefore, readers who are interested in the application of FitIt can skip the present
and the following section.
3.1 Nonlinear parameter optimisation [1]
2
χ is a nonlinear scalar function of a parameter vector p
with the dimension n . The aim is to
find the minimum of
2
χ . An iterative method has to be used for this purpose.
A 2
nd
order Taylor expansion of
2
χ at the current parameter vector
cur
p
gives:
2 2002 ABAQUS Users’ Conference
( ) ( ) ( ) ( ) ( ) ( ) ( )
cur cur cur cur cur cur
p p p p p p p p p p
− ⋅ ∇∇ ⋅ − + ∇ ⋅ − + =
2 2 2 2
2
1
χ χ χ χ
Near the minimum the following equation can be employed
( )
cur cur
p p p A
2
min
1
χ ∇ ⋅
−
− = with ( )
cur
p A
2
χ ∇∇ = .
Otherwise, a gradient step can be taken
( )
cur cur next
p const p p
2
. χ ∇ − = .
The LevenbergMarquardt method combines the two former equations: The diagonal elements of
A are multiplied by a factor ( ) λ + 1 . The modified A is called A′ . The parameter increment p
δ
can then be calculated by resolving the set of linear equations:
( )
cur
p p A
2
χ δ ∇ = ⋅ ′ .
The model results ( ) p x y
i
, and ( ) p y x y
i
, , ′ are either given in closed analytical form, or they are
calculated by a numerical integration of a set of ordinary differential equations. For the integration
an implicit method is used.
3.2 Calculation of the
2
χ function
The
2
χ function can be calculated with different definitions. The standard definition is
( )
( )
2
1
1
,
2
,
∑
=
−
=
M
i
i y
i i
y
S
s
p x y y
p
χ
with the number of data points, M , the value of a data point,
i
y , the error in this data point,
i y
s
,
, and the model result for this data point, y . The second definition also takes the derivatives,
y′ , of the variable (with respect to x) into account:
( )
( ) ( )
∑
=
′
′
.

'
´
(
(
¸
(
¸
′ − ′
+
(
(
¸
(
¸
−
=
M
i
i y
i i
i y
i i
y y
S
s
p x y y
s
p x y y
p
1
2
2
,
2
,
2
, ,
χ
with
i i
i i
i
x x
y y
y
−
−
= ′
+
+
1
1
and
i i
i y i y
i y
x x
s s
s
−
+
=
+
+
′
1
2
,
2
1 ,
,
for M i < ≤ 1
and with
1 −
′ = ′
M M
y y and
1 , , − ′ ′
=
M y M y
s s .
The third definition uses only derivative information for the calculation of
2
χ
2002 ABAQUS Users’ Conference 3
( )
( )
2
1
3
,
2
,
∑
=
′
′
′ − ′
=
M
i
i y
i i
y
S
s
p x y y
p
χ .
In many cases different types of experiments with various numbers of data points are used within
FitIt simultaneously. Therefore, each experiment should be assigned to a class. A useful
definition for
2
χ is then
( )
∑ ∑ ∑
= = =
(
(
¸
(
¸
.

'
´
=
J
j
K
k
M
i
j
j
j k j
SUM
K
p
1 1 1
2
,
1
ω χ
with the number of classes J , the weight
j
ω for each class, the number of Experiments
j
K of
the class j and the number of data points
k j
M
,
of Experiment k of class j . SUM is chosen
according to one of the three definitions for
i
S given before.
3.3. Integration of differential equations [1]
The integration of differential equations is done numerically with an implicit method. Implicit
integration enables the solution of stiff and nonstiff problems, respectively.
The nonlinear set of equations
( )
1 1 + +
⋅ + =
n n n
y f h y y
with ( ) p x y f y
, , = ′
is solved iteratively. A first order method is the so called semiimplicit Euler method
( )
n n n
y f
y
f
h h y y
1
1
1
−
+
∂
∂
− + = ,
which is not guarantied to be stable but is very robust. Higher order implicit methods can result in
advantages in computing time and/or accuracy. A Rosenbrock method, which is a generalised
RungeKutta scheme, worked for any practical problem. This method seeks a solution of the form
∑
=
+
+ =
s
i
i i n n
k c y y
1
1
,
where the corrections
i
k
are found by solving s linear equations
s i k
y
f
h k y f h k
y
f
h
i
j
j ij
i
j
j ij n i
,..., 1 , 1
1
1
1
1
=
∂
∂
+
+ =
∂
∂
−
∑ ∑
−
=
−
=
γ α γ .
4 2002 ABAQUS Users’ Conference
The coefficients
ij i
c α γ , , and
ij
γ are fixed constants, independent of the problem. For both
methods, the calculation of the Jacobian y f
∂ ∂ is done numerically.
3.4 Calculation of
1 −
A : Singular value decomposition [1]
The inverse of the matrix Ahas to be calculated within the LevenbergMarquardt method. If the
current value of a parameter component
i
p does not (significantly) influence the
2
χ result,
Abecomes singular and cannot be inverted directly. Therefore, the singular value decomposition
(SVD) method is used. First, A is decomposed with the QRmethod
T
V W U A ⋅ ⋅ = with 1 = ⋅U U
T
and with 1 = ⋅V V
T
.
All matrices are square. W is a diagonal matrix; the components of its inverse denote to singular
components. Second, the singular components have to be identified. The singular components
are zero; these components near to zero are set to zero in order to enable the calculation of the
inverse of A
T
U W V A ⋅ ⋅ =
− − 1 1
.
3.5 Numerical calculation of derivatives
Derivatives cannot be calculated numerically with an equation like
( )
( ) ( )
h
h x f h x f
x f
2
− − +
= ′
without any precautions. Truncation and roundoff errors should be taken into account. In our
case, f is the numerical result of a
2
χ function and therefore the finite accuracy of f is an
additional limitation for the choice of the step size h .
An empirical recipe was found to work well in practical applications:
The step size h is adjusted such, that ( ) h x f + and ( ) h x f − differ in one half of the
significant digits. If no h is found to fulfil this criteria within the interval x h ⋅ < < 1 , 0 0 , the
derivative is set to zero. This recipe is used for first and second order derivatives.
2002 ABAQUS Users’ Conference 5
4 Verification of numerical method
4.1 Exponential function with finite resolution
This examples should illustrate how the recipes for the calculation of derivatives works. The
exponential function
x
e was used as a model function and evaluated with finite accuracy at
1 = x . Figure 1 gives the results of the derivatives for three resolutions calculated with
( ) ( )
h
x f h x f
y
− +
= ′ .
Clearly, the truncation errors can be seen for step sizes larger than 10% and roundoff errors are
present for small step sizes. In case of intermediate step sizes, the numerically calculated
derivative well reproduces the analytical result plotted as the horizontal line in figure 1. The
vertical lines in figure 1 indicate the number of equal digits for ( ) x f and ( ) h x f + ; these
numbers are derived from figure 2. Comparing the results for a resolution of 6 digits (4 digits) with
the vertical line for three (two) equal digits, it is obvious, that the above given recipe works well in
this case. Figure 2 gives the difference and the relative difference of ( ) h x f + and ( ) x f as a
function of the applied step size h , respectively.
Figure 1: Numerical
evaluation of
x
e at
1 = x for different
resolutions
0
2
4
6
8
10
12
14
d
i
f
f
e
r
e
n
t
i
a
l
q
u
o
t
i
e
n
t
(
f
(
x
+
h
)

f
(
x
)
)
/
h
10
6
10
5
10
4
10
3
10
2
10
1
1
step size h
4 digits
5 digits
6 digits
o
n
e
e
q
u
a
l
d
i
g
i
t
t
w
o
e
q
u
a
l
d
i
g
i
t
s
t
h
r
e
e
e
q
u
a
l
d
i
g
i
t
s
resolution:
6 2002 ABAQUS Users’ Conference
Figure 2: Differences as a
function of the applied step
size (same condition than
figure 1)
10
6
10
5
10
4
10
3
10
2
10
1
1
10
d
i
f
f
e
r
e
n
c
e
s
10
6
10
5
10
4
10
3
10
2
10
1
1
step size h
relative difference (f(x+h)  f(x)) / f(x) at x=1
difference f(x+h)  f(x) at x=1
4.2 The dependence of the quality function on one parameter
This example discusses the dependence of the quality function
2
χ on the parameter
p
Z , which
was arbitrarily chosen from a practical application using a viscoplastic Chabochetype model
adjusted to a large set of experimental data. The variation of the parameter
p
Z , which
represents the viscosity of the material, was done with all other parameters fixed to their
optimised values.
Figure 3: Dependence of
the
2
χ function on one
arbitrarily chosen
parameter
1
10
10
2
10
3
10
4
10
5
10
6
10
7
10
8
C
h
i
2
400 600 800 1000 1200 1400 1600 1800 2000
Parameter Z
p
2002 ABAQUS Users’ Conference 7
Figure 4: The
2
χ function
near the minimum
(enlargement of figure 3)
0
10
20
30
40
50
60
70
C
h
i
2
800 850 900 950 1000
Parameter Z
p
From figure 3 it can be concluded, that both is possible, the
2
χ function is steep or flat. And, the
valley for the minimal
2
χ is narrow. In such a case, it is very difficult to identify the minimum of
the
2
χ function with a stochastically working method like the MonteCarlo method. Figure 4 is an
enlargement of figure 3, showing that parabolic approximation of
2
χ is possible near the
minimum.
5 Example
As an example, results for a Chaboche type model are described here. The set of differential
equations used within FitIt are:
E
pow tot
σ
ε ε
+ =
( )
pow pow pow
p α σ ε − = sgn with
n
pow
pow
pow
Z
p
α σ −
=
2 1
α α α + =
pow
i pow i i i pow i i
R p D H α α φ ε α − − = with 2 , 1 = i
( ) ( )
pow ss ss
B ε φ φ φ
1 , 1 , 1 1
exp 1 − − + =
( ) ( )
pow ss ss
p B
2 , 2 , 2 2
exp 1 − − + = φ φ φ
8 2002 ABAQUS Users’ Conference
The model parameters are: E ,
pow
Z , n ,
2 , 1
H ,
2 , 1
D , R ,
ss , 1
φ ,
1
B ,
ss , 2
φ ,
2
B . The
parameters were adjusted simultaneously to a large set of experiments including tensile tests,
creep tests and cyclic tests. Part of the results are given in the following figures 57.
Figure 5:
Tensile test at 625°C
Loading rate:
10e5 1/s
Application:
stress over total strain
units; MPa, s
symbols: measurements
line: Chaboche Model
Figure 6:
Creep test at 625°C
applied stress:
135 MPa
Application:
inelastic strain over time
units; MPa, s
symbols: measurements
line: Chaboche Model
2002 ABAQUS Users’ Conference 9
Figure 7:
LCF test at 625°C
Loading rate:
10e3 1/s
Application:
stress over total strain
units; MPa, s
symbols: measurements
line: Chaboche Model
6 Conclusion
The automated optimisation of model parameters is possible for models defined as a set of
ordinary differential equations or models defined as an analytical function. Stability and
convergence is achieved using the LevenbergMarquardt method, a suitable choice of the
2
χ function, implicit integration in case of differential equations, the singular value decomposition
method and a recipe for the calculation of derivatives, respectively.
7 Reference
W.H. Press, et al. Numerical Recipes. Cambridge University Press, Cambridge 1986
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