Computer simulation of steel quenching process using

a multi-phase transformation model

Tamas Reti
a,
*
, Zoltan Fried
a
, Imre Felde
b
a
Budapest Polytechnic, N epszinh az u. 8, H-1081 Budapest, Hungary
b
Bay Zolt an Institute of Material Sciences and Technology, Feh erv ari u. 130, H-1116 Budapest, Hungary
Accepted 1 June 2001
Abstract
A phenomenological kinetic model has been developed for the description of diusional austenite transformations in
low-alloy hypoeutectoid steels during cooling after austenitization. A fundamental property of the model consisting of
coupled dierential equations is that by taking into account the rate of austenite grain growth, it permits the prediction
of the progress of ferrite, pearlite, upper bainite and lower bainite transformations simultaneously. To demonstrate the
applicability of the model, experiments have been performed on the DIN 34 Cr 4 steel. Investigations based on
computer simulation veried that the coupled multi-phase model can be applicable to predicting the CCT diagrams of
low-alloy steels and calculating the microstructure and hardness distribution after quenching. 2001 Elsevier Science
B.V. All rights reserved.
Keywords: Modeling; Phase transformation; Steel; Kinetics
1. Introduction
In recent years, starting with coupled kinetic
models based on a system of ordinary dierential
equations, some fundamental research has been
conducted in describing diusion-based austenite
transformation processes [16]. Jones and
Bhadeshia [2] reported that the traditional John-
sonMehlAvramiKolmogorov (JMAK) model
could be directly extended to the description of
competitive multiple processes. Their studies were
limited to the consideration of two linearly de-
pendent precipitation reactions occurring under
isothermal condition. The recent study of Lusk
and Jou was directed to simulate the austenite
decomposition during continuous cooling. They
have shown that by using a fully coupled set of
four dierential equations, the transformation of
austenite into ferrite, pearlite, bainite and mar-
tensite can be predicted with satisfactory accuracy
[6].
Starting with the generalization of the extended
volume concept, the purpose of this paper is to
develop a general multi-phase decomposition
model designated to the phenomenological de-
scription of simultaneous reactions taking place
under isothermal and non-isothermal conditions
as well. It is shown that by formal generalization
of JMAK laws [7], a so-called pseudo-autonomous
system of dierential equations can be generated,
which is capable of predicting the progress of
Computational Materials Science 22 (2001) 261278
www.elsevier.com/locate/commatsci
*
Corresponding author. Tel.: +361-314-1438; fax: +36-1-333-
6761.
E-mail address: reti@zeus.banki.hu (T. Reti).
0927-0256/01/$ - see front matter 2001 Elsevier Science B.V. All rights reserved.
PII: S 0 9 2 7 - 0 2 5 6 ( 0 1 ) 0 0 2 4 0 - 3
non-isothermal diusion controlled decomposition
processes. By using computer simulation, com-
parative investigations performed on a low-alloy
hypoeutectoid 34 Cr 4 steel will demonstrate that
the proposed model can be eciently used to cal-
culate CCT diagrams and predict the cooling
curves and the microstructure and hardness dis-
tribution in quenched components.
2. General aspects of multi-phase decomposition
models
A general mathematical model designated to
characterize an N-phase decomposition (precipi-
tation) process can be formulated on the basis of
the following considerations. Let us denote the
precipitating phases by a
1
; a
2
; . . . ; a
N
, and the
corresponding reaction fractions y
1
; y
2
; . . . ; y
N
, re-
spectively.
In this study we will focus our investigations on
the multi-phase model represented by a set of au-
tonomous dierential equations. As it is known a
system of dierential equations is called autono-
mous, if the right-hand sides of dierential equa-
tions are not explicitly dependent on time. The
multi-phase model being investigated can be de-
scribed by the following system of coupled au-
tonomous dierential equations:
dy
i
dt
= g
i
(D
1
; D
2
; . . . ; D
P
; T)G
i
(y
1
; y
2
; . . . ; y
N
; T)
for i = 1; 2; . . . ; N; (1a)
dD
p
dt
= f
p
(D
1
; D
2
; . . . ; D
P
; y
1
; y
2
; . . . ; y
N
; T)
for p = 1; 2; . . . ; P; (1b)
where t is the time, D
p
are microstructural pa-
rameters which aect to a certain extent the
transformation rate of precipitating phases
a
1
; a
2
; . . . ; a
N
. In practice, parameters D
p
may
represent the grain size, specic surface, mean free
path, alloying element concentration of various
phases and micro-constituents. In Eqs. (1a) and
(1b), g
i
, G
i
and f
p
are appropriately selected real
functions and
T = [T
1
; T
2
; . . . ; T
j
; . . . ; T
J
[
t
(2)
denes the so-called state vector. The elements of J
component state vector are quantities which con-
trol directly the progress of transformation (tem-
perature, stress, pressure, etc.). In the following it
is assumed that the rst component T
1
of T is the
temperature T. Generally, components of T are
considered to be continuous functions of time.
Consequently, the state vector represents a vector-
valued function T(t) of J component, which
characterizes unambiguously the ``path'' of the
transformation.
As a rst step, let us suppose that the compo-
nents of the state vector are constant, for which
the inequalities T
j min
6T
j
6T
j max
are fullled,
where T
j min
and T
j max
are constant values. As can
be stated, in that case, the system of dierential
equations (1a) and (1b) represents an autonomous
N-phase decomposition model.
Concerning the initial conditions, the multi-
phase model given by Eqs. (1a) and (1b) should
ensure the satisfaction of the following relation-
ships for i = 1; 2; . . . ; N and p = 1; 2 . . . ; P:
y
i
(t) = 0 if t = 0; (3a)
y
i
(t) > 0 if t > 0; (3b)
D
p
(t) = D
p0
if t = 0; (3c)
where D
p0
are the initial values of microstructural
parameters. Additionally, for any constant state
vector T, it is supposed that there exist the limits
Y
i
(T) dened as
Y
i
(T) = limy
i
(t) if t ; (4)
which denote the corresponding maximum (equi-
librium) fractions of precipitating phases a
i
for
i = 1; 2; . . . ; N. From the previous considerations
it follows that the total transformed fraction y(t)
can be calculated as
y(t) =
X
N
i=1
y
i
(t): (5)
Starting with Eq. (5), and supposing that all the
components of state vector T are constant, an N-
phase transformation process is said to be incom-
plete if inequality
262 T. Reti et al. / Computational Materials Science 22 (2001) 261278
lim
t
y(t) = lim
t
X
N
i=1
y
i
(t) =
X
N
i=1
Y
i
(T) < 1 (6)
is valid, and called complete if equality
lim
t
y(t) = lim
t
X
N
i=1
y
i
(t) =
X
N
i=1
Y
i
(T) = 1 (7)
is fullled, respectively.
A possible generalization of the autonomous
decomposition model can be obtained, if it is
supposed that the state vector is not constant, but
their components are considered as time-depen-
dent functions, i.e., T
j
= T
j
(t). A multi-phase
model extended in such a way is called pseudo-
autonomous. Strictly speaking, a multi-phase
decomposition model is said to be pseudo-auton-
omous if it is autonomous with respect to the
properly dened set of constant state vectors. This
denition implies that autonomous dierential
equations are a subset of the wider class of pseudo-
autonomous dierential equations.
3. Multi-phase Avrami-type decomposition models
In what follows, it is assumed that state vector
T includes only a single component which is
identical to temperature, i.e., T
1
= T. It will be
shown that based on the classical extended volume
concept [7], a multi-phase decomposition model of
autonomous type can be established by the formal
extension of the single phase Avrami kinetic law.
Starting with the extended volume concept, the
multi-phase generalization of the Avrami trans-
formation model is dened as
dy
i
dt
= (1 y
1
y
2
; . . . ; y
N
)
dV
e;i
(t; T)
dt
for i = 1; 2; . . . ; N; (8)
where V
e;i
stands for the corresponding extended
volume functions. For isothermal conditions, V
e;i
can be described as
V
e;i
(t; T) = B
i
t
m
; (9)
where m is the Avrami exponent, B
i
= B
i
(T) are
parameters characterizing the rates of nucleation
and growth processes. Based on Eqs. (8) and (9) it
is easy to verify [8] that the system of dierential
equations (8) can be transformed into the form
dy
i
dt
= mB
i
[Y
i
y
i
[t
m1
; (10)
where Y
i
are the maximum transformed fractions
for which equality (7) is fullled.
Taking into consideration that Eqs. (10) are
valid for isothermal reactions only, solution of
dierential equations (10) can be generated in a
closed form
y
i
(t) = Y
i
(T)[1 exp(B
i
t
m
)[: (11)
The system of dierential equations (11) can be
advantageously used for the derivation of an au-
tonomous N-phase decomposition model. To do
this, let us express the isothermal transformation
time from Eqs. (11) and substitute the resulting
inverse functions t = F
i
(y
i
) into the dierential
equations (10). As a result of eliminating the time
variable from the right-hand sides of all dierential
equations, the following autonomous model
yields:
dy
i
dt
= mB
1=m
i
[Y
i
y
i
[ ln
Y
i
Y
i
y
i

1(1=m)
for i = 1; 2; . . . ; N: (12)
lt is obvious that under isothermal conditions,
solution of dierential equations (10) and (12) will
be identical.
An autonomous model represented by Eqs. (12)
can be easily generalized on the basis of the fol-
lowing considerations. By introducing a set of
temperature-dependent parameters m
i
= m
i
(T),
the extended version of the multi-phase model (12)
is dened as
dy
i
dt
= m
i
B
1=m
i
i
[Y
i
y
i
[ ln
Y
i
Y
i
y
i

1(1=m
i
)
: (13)
The system of autonomous dierential equations
(13) formed the base of the multi-phase model
designated for the prediction of diusional
decomposition of austenite into ferrite, pearlite
and bainite. The model given by Eqs. (13) is
called the multi-phase transformation model of
T. Reti et al. / Computational Materials Science 22 (2001) 261278 263
Avrami-type. The fundamental properties of the
N-phase model (13) are as follows:
1. Under isothermal conditions, solutions of dif-
ferential equations (13) are
y
i
(t) = Y
i
(T)1 exp(B
i
t
m
i
)|: (14)
This implies that the total transformed frac-
tion is
y(t) =
X
N
i=1
y
i
(t)
= 1
X
N
i=1
Y
i
(T) exp(B
i
t
m
i
): (15)
It must be noted that formulae given by Eqs. (14)
and (15) were originally proposed to describe
the consecutive isothermal transformation of
austenite into bainite and pearlite (i.e., Case N =
2) in a low-alloy hypoeutectoid steel [9].
2. In that particular case, when m
i
= m and
V
e;i
= B
i
(T)t
m
for i = 1; 2; . . . ; N, isothermal ki-
netic functions given by Eqs. (11) and (14) be-
come identical.
3. Under non-isothermal conditions, system of dif-
ferential equations (13) represents a pseudo-au-
tonomous N-phase model, which can be solved
only by means of numerical computations.
4. The major advantage of the model represented
by Eqs. (13) is that, based on the use of formulae
(14), temperature-dependent parameters B
i
and
m
i
can be easily estimated from the C-curves
given in IT diagrams. In the following the con-
cept of parameter estimation will be detailed.
4. Estimation of the parameters of multi-phase
models
Provided that maximum volume fractions Y
i
are
already known from preliminary isothermal in-
vestigations, temperature-dependent parameters
B
i
(T) and m
i
(T) can be determined from the mea-
sured isothermal transformation diagrams (IT di-
agrams). Generally, times t
s
and t
f
characterizing
the start and nish of isothermal austenite trans-
formation as a function of temperature are plotted
in a form of C-curves in IT diagrams. According to
the traditional denition of C-curves, times t
s
and t
f
denote 1% and 99% of relative transformed frac-
tions, respectively. Based on the use of Eq. (14),
the following relationships can be derived [10]:
ln
Y
i
Y
i
0:01 Y
i
= ln
1
1 0:01
= B
i
t
m
i
s
(16a)
and
ln
Y
i
Y
i
0:99 Y
i
= ln
1
1 0:99
= B
i
t
m
i
f
: (16b)
The parameters B
i
and m
i
can be obtained directly
from Eqs. (16a) and (16b)
m
i
(T) =
6:1273
ln(t
f
=t
s
)
(17)
and
B
i
(T) =
ln(1 0:01)
t
m
i
(T)
s
=
0:01005
t
m
i
(T)
s
(18)
for every constant temperature.
It follows from the considerations above, that
the multi-phase model given by Eq. (13) can be
applied to the prediction of isothermal and an-
isothermal transformation processes as well. The
pseudo-autonomous dierential equations (13) can
be solved only by numerical methods, provided
that model parameters Y
i
, B
i
and m
i
are previously
estimated, and given as a function of temperature.
5. Eect of microstructural parameters on the rate
of decomposition processes
In the N-phase decomposition model, the eects
of ``microstructural parameters'' on the kinetics of
the decomposition process are represented by dif-
ferential equations (1b). In the case of diusion-
based austenite decomposition, the rates of ferrite,
pearlite and bainite transformation depend pri-
marily upon the instantaneous carbon concentra-
tion of austenite, the grain size of austenite, and
dissolution kinetics of second phases (nitrides,
carbides). In this study, it was assumed that the
austenite is completely homogenous, i.e., austenite
carbon concentration is equal to the carbon con-
tent of the steel. The eect of second-phase disso-
lution on the austenite growth was neglected,
264 T. Reti et al. / Computational Materials Science 22 (2001) 261278
because maximum austenitization temperature
was limited and supposed to be less than
A
e3
100C.
As far as the austenite grain size is concerned, it
is known that increasing the grain size of austenite
leads to the decrease in the rate of diusion-based
decomposition reactions (i.e., ferrite, pearlite and
bainite transformation). In order to predict the
austenite grain diameter D, a kinetic dierential
equation dened as
dD
dt
=
K
A
(T)
n
A
D
n
A
1
(19a)
has been used [11,12], where
K
A
(T) = k
A
exp

E
A
R(T 273)

(19b)
is an Arrhenius-type formula characterizing the
temperature dependence of grain growth and
D
0
= D[
t=t(A
c3
)
= 0:00794 (mm) (19c)
is the corresponding initial condition.
In Eqs. (19a) and (19b), k
A
and n
A
are positive
coecients, R is the universal gas constant, E
A
is
the apparent activation energy of the grain growth
process. In Eq. (19c), term t(A
c3
) denotes the
starting time of austenitization, it is dened as the
heating time which is necessary to reach the A
c3
temperature. Temperature A
c3
in Eq. (19c) is de-
termined apart from the steel composition by
the initial microstructure and the heating rate
during austenitization [12].
It is supposed that the initial grain diameter at
temperature A
c3
is D
0
= 0:00794 mm, which cor-
responds to G = 11 ASTM grain size. In practice,
depending on the steel composition, the value of
exponent n
A
ranges from 2 to 2.9. Most of the
estimated E
A
activation energies are within the
range from 280 to 460 kJ/mol [12].
It must be noted that under isothermal condi-
tions, dierential equations (19a) can be integrated
in the closed form
D(t) = K
A
(T)t [ D
n
A
0
[
1=n
A
: (20)
To take into account the eect of the austenite
grain diameter in the coupled multi-phase model,
parameters B
i
in dierential equations (13) were
dened in the following extended form:
B
i
= B
i
(T; D) = b
i
(T)
D
9
D

e
i
; (21)
where b
i
(T) are temperature-dependent functions
estimated from IT diagram, D
9
= 0:0159 mm,
(reference grain diameter corresponding G = 9
ASTM grain size), e
i
are positive constants ranging
from 0.6 to 1.3 depending on the types of ferrite,
pearlite and bainite transformation.
In the case of isothermal transformations, the
inuence of grain size on the rate of transforma-
tion (translation of C-curves) can be directly and
quantitatively analyzed. Assuming that tempera-
ture T and grain size D are constants, and substi-
tuting Eq. (21) into dierential equation (13), the
solution of dierential equation (13) will be
y
i
(t) = Y
i
1

exp

b
i
(T)
D
9
D

e
i
t
m
i

:
(22)
A simplied version of kinetic function given by
Eq. (22) was used originally to describe the iso-
thermal austenite transformation into pearlite and
bainite in low-alloy structural steels [13,14].
6. The model used for the prediction of austenite
decomposition in a hypoeutectoid steel
6.1. Steel investigated
The model designated to predict the kinetics of
multi-phase austenite decomposition was devel-
oped for low-alloy hypoeutectoid steels. In order
to check the validity and test the correctness of the
model proposed, for the present investigation a
typical low-alloy hypoeutectoid steel, DIN 34 Cr 4
was selected.
According to the literature [15], the chemical
composition of the steel was found to be: 0.35% C,
0.23% Si, 0.65% Mn, 1.11% Cr, 0.18% Cu, 0.05%
Mo and 0.23% Ni. For the experiments used to
determine the IT and CCT diagrams, the speci-
mens were austenitized at 850C, and held for
8 min (heating time to reach 850C temperature
T. Reti et al. / Computational Materials Science 22 (2001) 261278 265
was 3 min). The measured ASTM grain size was
G = 9.
The experimentally determined IT and CCT
diagrams for the 34 Cr 4 steel are presented in
Figs. 1 and 2, respectively [15]. In Figs. 1 and 2,
numerals at the right-hand side and at the bottom
of the curves denote the hardness (HV or HRC)
after cooling to room temperature. According to
the IT diagram in Fig. 1, the characteristic trans-
formation temperatures are: A
e3
= 801C,
A
1
= 741C and M
s
= 350C, respectively.
By examining the experimentally determined IT
diagram, the following main types of the compet-
itive transformations can be observed:
1. Between temperatures A
1
and 600C the auste-
nite partially decomposes to ferrite and when
the reaction continues the remaining austenite
with the higher carbon content starts to trans-
form to pearlite.
2. Between temperatures 600C and 500C, the
austenite decomposition starts with upper bai-
nite formation, and later this is followed by
the transformation of remaining austenite into
degenerate pearlite.
6.2. Basic assumptions for the multi-phase decom-
position model
Taking into consideration data compiled in the
IT diagram, when establishing the multi-phase
austenite decomposition model, the following ba-
sic assumptions have been made.
Austenite transformation into ferrite, pearlite
and bainite is considered an irreversible process
Fig. 1. Isothermal transformation (IT) diagram determined by
measurements for the DIN 34 Cr 4 steel, austenitized at 850C
for 2 min.
Fig. 2. Continuous cooling transformation (CCT) diagram determined by measurements for the DIN 34 Cr 4 steel, austenitized at
850C for 8 min.
266 T. Reti et al. / Computational Materials Science 22 (2001) 261278
between A
1
= 741C and M
s
= 350C. Ferrite
forms between A
3
= 801C and T
f min
= 600C, and
its fraction y
1
varies between 0 and Y
Fe
where Y
Fe
is
the attainable equilibrium fraction of ferrite.
Pearlite forms between A
1
= 741C and T
p min
=
500C. Its fraction y
2
varies between 0 and Y
Pe
where Y
Pe
is the maximum fraction of pearlite.
Bainite forms between T
b max
= 600C and
M
s
= 350C. Its fraction varies between 0 and Y
Be
where Y
Be
is the maximum fraction of bainite. No
bainite forms for all temperatures above
T
p max
= 600C and no pearlite forms below tem-
perature T
p min
= 500C. Between T
p min
= 500C
and T
b max
= 600C a mix of upper bainite and
some sort of degenerate pearlite forms simulta-
neously. Lower bainite forms between
T
p min
= 500C and M
s
= 350C only. In our study,
there was no attempt to deal with the case where
three reaction products appeared.
6.3. The system of pseudo-autonomous dierential
equations
In this study, we considered the diusional de-
composition of austenite into four dierent trans-
formation products, namely ferrite y
1
pearlite y
2
,
upper bainite y
3
and lower bainite y
4
, where sub-
scripts j = 1; 2; 3 and 4 are used, respectively, to
denote each microconstituent.
Consequently, the complete kinetic model
which includes also the inuence of austenite grain
diameter D on the rates of the four decomposition
reactions, consists of ve coupled pseudo-auton-
omous dierential equations. When establishing
the decomposition model, as a rst step we started
with transformation rate equations given by for-
mulae (13) and (14).
As a result of performing a systematic evalua-
tion of calculated transformed products (ferrite,
pearlite, bainite) we stated that the system of dif-
ferential equations represented by Eqs. (13) and
(14) should be modied to some extent in order to
take into account the coupling eects among the
individual phase transformation processes in a
more ecient manner. Based on computer simu-
lation, dierent modied versions of pseudo-au-
tonomous dierential equations (13) and (14) have
been compared and evaluated. The multi-phase
model formulated in the nal form is represented
by the coupled system of the following dierential
equations:
dy
1
dt
= n
1
K
1=n
1
1
[Y
Fe
y
1
[
ln
Y
Fe
Y
Fe
y
1

1(1=n
1
)
H(Y
Fe
y
1
); (23)
dy
2
dt
= n
2
K
1=n
2
2
[Y
Pe
y
2
[
ln
Y
Pe
Y
Pe
y
2

1(1=n
2
)
H(Y
Pe
y
2
); (24)
dy
3
dt
=n
3
K
1=n
3
3
[Y
Be
y
1
y
3
[
ln
Y
Be
y
1
Y
Be
y
1
y
3

1(1=n
3
)
H(Y
Be
y
3
); (25)
dy
4
dt
= n
4
K
1=n
4
4
[Y
Be
y
1
y
2
y
3
y
4
[
ln
Y
Be
y
1
y
2
y
3
Y
Be
y
2
y
1
y
3
y
4

1(1=n
4
)
H(Y
Be
y
4
); (26)
dD
dt
=
K
A
(T)
n
A
D
n
A
1
; (27)
where H(x) is the so-called Heaviside function
dened as H(x) = 1 for x > 0 and H(x) = 0 for
x 60. The application of Heaviside function is
explained by the fact that the decomposition of
austenite into ferrite, pearlite, bainite is considered
to be irreversible. This implies that the fullment
of inequalities dy
i
=dt P0 (i = 1; 2; 3; 4) should be
incorporated in the kinetic model.
In Eqs. (23)(27), parameters n
1
, n
2
, n
3
and n
4
are temperature dependent, while functions K
1
, K
2
,
K
3
and K
4
are dened as
K
i
= K
i
(T; D) = b
i
(T)
D
9
D

e
i
; (28)
which correspond to general formulae given by
Eq. (21). In accordance with previous consider-
ations, dierential equation (27) represents the rate
law of grain growth designated to predict the av-
erage austenite diameter. See Eqs. (19a)(19c).
T. Reti et al. / Computational Materials Science 22 (2001) 261278 267
A fundamental feature of dierential equations
(23)(26) is that their solutions y
i
(t) can be given in
a closed form, which make it possible to determine
their model parameters directly from isothermal
IT diagrams.
Numerical estimation of functions n
i
and K
i
was
carried out on the basis of C-curves given in IT
diagram, by using Eqs. (17) and (18). Because the
model takes into account the formation of four
dierent microstructural elements (i.e., ferrite,
pearlite, upper and lower bainite), this implies that
four pairs of C-curves are necessary to generate
functions n
i
and K
i
. In the IT diagram shown in
Fig. 1, the start and nish of upper and lower
bainite transformations are not distinguished.
Consequently the corresponding C-curves are
lacking.
In order to predict the volume fraction of upper
and lower bainite separately, the required C-curves
characterizing the start and nish of upper and
lower bainite transformations were generated ad-
ditionally, based on the analysis of IT diagram and
computer simulation.
To facilitate the practical computation of
functions n
i
(T) and K
i
(T; D), the measured and
additionally generated C-curves (dening the
starting time t = t
s
and the nishing time t = t
f
of
each isothermal reaction, respectively) were ap-
proximated by empirical formulae of logarithmic
type
ln(t) = Q
0
Q
1
T
Q
2
T
2

Q
3
T
3

Q
4
T(Q
5
T)
2
: (29)
In Eq. (29) quantities Q
j
are tting constants
(j = 0; 1; . . . ; 5) which were determined by means
of non-linear regression analysis, using the data of
IT diagram.
Attainable maximum fractions of ferrite Y
Fe
,
pearlite, Y
Pe
and bainite Y
Be
were estimated from
the IT diagrams of low-alloy hypoeutectoid steels
collected in [15]. Maximum ferrite fraction Y
Fe
was
calculated by an empirical formula obtained by the
phase boundary extrapolation of FeC equilib-
rium diagram [16].
It must be mentioned here that there still do not
exist theories to dene functions Y
Pe
and Y
Be
for
competitive pearlite and bainite transformations
and to evaluate the undercooling for ferrite,
pearlite and bainite together with the temperature
asymptotes of the C-curves when time tends to
innity [17]. For steel 34 Cr 4, the variation of
maximum volume fractions of transformation
products, Y
Fe
, Y
Pe
and Y
Be
as a function of tem-
perature is illustrated in Fig. 3.
It is obvious that the progress of the ferritic,
pearlitic and bainitic transformations can be cal-
culated only by means of the numerical solution of
dierential equations (23)(27). For the estimation
of the amount of martensite formed below M
s
temperature during continuous cooling, a dier-
ential model of novel type [18] was used instead of
the well-known formula proposed by Koistinen
and Marburger [19]. As a nal step, the volume
fraction of retained austenite y
ra
at room temper-
atures was computed by the following equation:
y
ra
= 1 (y
1
y
2
y
3
y
4
y
5
); (30)
where y
5
denotes the amount of martensite.
7. Investigations based on computer simulation
In order to check the correctness of the pro-
posed model and evaluate the accuracy of the
prediction, experiments based on computer simu-
lation have been performed with the pre-selected
34 Cr 4 steel.
Fig. 3. Estimated maximum volume fractions of ferrite, pearlite
and bainite for 34 Cr 4 steel.
268 T. Reti et al. / Computational Materials Science 22 (2001) 261278
Our investigations are concentrated on the fol-
lowing topics: recalculation of the IT diagram,
computation of cooling curves in the CCT dia-
gram by using the so-called lumped heat capacity
method, and nally, prediction of the distribution
of volume fractions of microconstituents (ferrit,
pearlit, bainite, martensite) and the nal hardness
in quenched steel bars with dierent diameters.
7.1. Calculation of IT and CCT diagrams
In comparison with the experimentally deter-
mined IT diagram in [15], the IT diagram recal-
culated by the present coupled model for the same
34 Cr 4 steel is shown in Fig. 4. In Fig. 4, con-
tinuous lines represent the isothermal C-curves
computed by approximate formulae dened by
Eq. (29), and dashed lines show the C-curves
predicted by the decomposition model given by
Eqs. (23)(27). The overall comparison is good, as
expected, since the parameters of C-curves (con-
tinuous lines) were t by using the experimental
data given in Fig. 1.
As an example, Figs. 5 and 6 demonstrate the
computed isothermal kinetics of austenite decom-
position for two selected constant temperatures.
Fig. 5 shows the variation of ferrite and pearlite
fractions at 650C, while Fig. 6 illustrates the
progress of the consecutive transformations of
austenite into pearlite and bainite at 570C. As can
Fig. 4. IT diagram for steel 34 Cr 4 calculated by Eq. (29)
(continuous line) and predicted by the multi-phase model (dot
lines).
Fig. 5. Predicted isothermal transformation of austenite into
ferrite and pearlite at 650C.
Fig. 6. Predicted isothermal transformation of austenite into
bainite and pearlite at 570C.
Fig. 7. CCT diagram predicted by the lumped heat capacity
method for 34 Cr 4 steel.
T. Reti et al. / Computational Materials Science 22 (2001) 261278 269
be observed, computed kinetic data are considered
to be consistent with those presented in Fig. 1.
The calculation of the CCT diagram is based on
the lumped heat capacity method (LHC method)
[20], taking into consideration of the small size and
mass of the dilatometer specimens. As it is known,
the LHC method assumes that the temperature
gradient between the surface and interior is negli-
gible, which is valid only when the Biot number
(Bi) is small, i.e., Bi < 0:1 [20]. By applying the
LHC method, the governing equation for heat
transfer can be formulated as follows:
q
a
C
a
dT
dt
= q
V

A
V
h(T T
R
); (31a)
T(0) = T
A
; (31b)
where q
a
is the average density, C
a
is the average
specic heat, h is the heat transfer coecient, V
and A are the volume and the total surface area of
the dilatometer specimen, respectively. In Eqs.
(31a) and (31b), T
A
= 850C is the austenitizing
temperature, T
R
= 20C represents the tempera-
ture of the cooling media, while the term q
V
is the
rate of heat release per unite volume within the
specimen. By introducing the cooling parameter a
dened as
a =
A
V
h
q
a
C
a
: (32)
Eq. (31a) can be transformed to the simplied
form
dT
dt
=
q
V
q
a
C
a
a(T T
R
): (33)
It is important to note, that parameter a depends
primarily on the surface heat transfer coecient h.
Dierential equations (32) can be solved in a
closed form only if parameters q
a
, C
a
, a and q
V
are
constant. However, due to the continuous heat
release during austenite decomposition, q
V
is
changing as a function of time. From the previous
Fig. 8. Predicted volume fractions as a functions of cooling
time from A
e3
to 500C.
(a) (b)
Fig. 9. Heat transfer coecients as a function of temperature for the two cooling media selected for analysis: (a) oil-based quenchant
O-A0, (b) water-based quenchant W-30.
270 T. Reti et al. / Computational Materials Science 22 (2001) 261278
consideration it follows that dierential equations
(33) should be related to the transformation rate
equations (23)(27) through
q
V
=
X
4
k=1
E
k
dy
k
dt
: (34)
Eq. (34) takes into account the coupling between
the temperature eld and the microstructural evo-
lution. In Eq. (34), E
k
represents the enthalpy of
transformation from austenite into the kth micro-
constituent (k = 1 ferrite, k = 2 pearlite, k = 3
upper bainite, k = 4 lower bainite) [21,22]. Trans-
formation rates dy
k
=dt were computed by solving
dierential equations (23)(27) representing the
multi-phase kinetic model. The governing equation
for heat transfer (33) and associated transforma-
tion rate equations (23)(27) were solved numeri-
cally by the RungeKutta method of fourth order.
When calculating the CCT diagram on the
bases of Eqs. (23)(27), (32), (33), it was assumed
that q
a
and C
a
are constants, but parameter a is
determined by the heat transfer coecient h
characterizing the cooling conditions. For practi-
cal computations, selected values of cooling pa-
rameter a were ranging from 0.000001 to 0.02 s
1
.
The CCT diagram of 34 Cr 4 steel predicted by
the multi-phase model is shown in Fig. 7, where
Fig. 10. Continuous cooling transformation diagram (a) and local distribution of microconstituents (b) computed by the multi-phase
model for an oil quenched 25 mm diameter bar (34 Cr 4 steel, cooling medium: quenchant O-A0).
T. Reti et al. / Computational Materials Science 22 (2001) 261278 271
the logarithmic timescale starts at cooling from A
e3
temperature. As can be stated, timetemperature
functions illustrated in Fig. 7, represent a series of
Newtonian cooling curves, which are modied by
the heat release due to the austenite decomposi-
tion.
Computed results plotted in Fig. 8 illustrate the
kinetics of non-isothermal austenite decomposi-
tion processes in a compiled form. Fig. 8 demon-
strates the variation of transformation fractions of
individual phases as a function of cooling time
from A
e3
temperature to 500C.
By comparing and evaluating continuous cool-
ing transformation diagrams in Fig. 2,7 and 8, it
can be concluded, that volume fractions estimated
by computer simulation are consistent with ex-
perimentally determined CCT diagram data. The
predicted CCT diagram is in good agreement with
that reported in the open literature [15], see Fig. 2.
7.2. Simulation of microstructural transformations
occurring during quenching in cylindrical bars
In order to demonstrate the practical applica-
bility of the multi-phase decomposition model
formulated by Eqs. (23)(27), investigations based
on computer simulation have been extended to the
calculation of cooling curves and of the local
Fig. 11. Continuous cooling transformation diagram (a) and local distribution of microconstituents (b) computed by the multi-phase
model for an oil quenched 60 mm diameter bar (34 Cr 4 steel, cooling medium: quenchant O-A0).
272 T. Reti et al. / Computational Materials Science 22 (2001) 261278
microstructure and hardness distribution in quen-
ched round bars of varying diameters. For simu-
lation purposes, two dierent cooling media and
cylindrical bars with diameters 25, 60 and 120 mm
have been selected.
The temperature distribution in the 34 Cr 4 steel
bars were calculated by solving the Fourier equa-
tion given as
Cq
dT
dt
= div(kgradT(r; t)) q
V
(r; t); (35)
where r is the position vector, k is the thermal
conductivity, C is the specic heat, q is the density.
In Eq. (35), thermo-physical properties, (C; q; k),
which are temperature and microstructure depen-
dent, have been calculated by using the linear
mixing rule [21], taking into account the volume
fractions of the microstructural elements (auste-
nite, ferrite, pearlite, bainite, martensite). The term
q
V
is related to the rate of transformation through
Eq. (34).
When performing practical computations, it has
been assumed that either the bar is innitely long
or is cooled uniformly over its length. For innite
cylinder with radius R, Eq. (35) is simplied to the
1D Fourier equation given as
Fig. 12. Continuous cooling transformation diagram (a) and local distribution of microconstituents (b) computed by the multi-phase
model for an oil quenched 120 mm diameter bar (34 Cr 4 steel, cooling medium: quenchant O-A0).
T. Reti et al. / Computational Materials Science 22 (2001) 261278 273
Cq
dT
dt
=
1
r
o
or
kr
oT
or

q
V
(r; t); (36)
where r stands for the radius (0 6r 6R) and
T = T(r; t) is the time- and position-dependent
temperature. The corresponding boundary condi-
tions for t > 0 are formulated as
k
oT
or

r=0
= 0 (37a)
at the center line, and
k
oT
or

r=R
= h(T)[T(R; t) T
R
[ (37b)
at the surface, while the initial condition is
T(r; 0) = T
A
= 850C for 0 6r 6R: (37c)
Fig. 13. Prediction of local hardness distribution for oil quen-
ched 25, 60 and 120 mm diameter bars (34 Cr 4 steel, cooling
medium: quenchant O-A0).
Fig. 14. Continuous cooling transformation diagram (a) and local distribution of microconstituents (b) computed by the multi-phase
model for a water quenched 25 mm diameter bar (34 Cr 4 steel, cooling medium: quenchant W-30).
274 T. Reti et al. / Computational Materials Science 22 (2001) 261278
In Eq. (37b) which describes a boundary condition
of the three kind, function h(T) represents the
temperature-dependent heat transfer coecient
characterizing the quenching performance of the
cooling medium. An oil-based quenchant (denoted
by O-A0) and a water-based cooling medium
(denoted by W-30) were selected for analysis.
Their heat transfer coecients as a function of
temperature are given in Fig. 9 [2325]. Compar-
ing the two heat transfer coecients, as can be
seen, the quench severity of the water quenchant
W-30 is considerably higher than that of the oil-
based cooling medium O-A0.
The heat conduction equation (36) in cylindrical
coordinates and the coupled transformation rate
equations (23)(27) were solved using an implicit
nite-dierence method.
In order to predict the hardness distribution
across round bars of dierent diameter after
quenching the mixture rule proposed by Somogyi
and Gergely [26] has been used. Provided that the
volume fractions and the hardness values of the
dierent phases (microconstituents) formed during
cooling are known, the nal hardness after
quenching (i.e., the hardness of mixed structure
consisting of ferrite, pearlite, bainite, martensite
Fig. 15. Continuous cooling transformation diagram (a) and local distribution of microconstituents (b) computed by the multi-phase
model for a water quenched 60 mm diameter bar (34 Cr 4 steel, cooling medium: quenchant W-30).
T. Reti et al. / Computational Materials Science 22 (2001) 261278 275
and retained austenite) can be calculated by the
formula [26,27]:
Hv =
X
i
X
k
Dy
k;i
Hv
k
(T
i
); (37d)
where Hv is the nal hardness, Dy
k;i
is the volume
fraction of microstructure k, formed at tempera-
ture T
i
, and Hv
k
(T
i
) is the hardness of microcon-
stituent k that has formed at temperature T
i
,
respectively.
For the two quenchants and the selected round
bars, calculated results obtained by computer
simulation are given in Figs. 1017.
Figs. 1012 illustrate the computed CCT dia-
grams and the corresponding distribution of the
microstructural elements (ferrite, pearlite, bainite,
martesite) after simulated oil quenching for 25, 60
and 120 mm diameter bars. Fig. 13 shows the
predicted hardness distribution on the cross-sec-
tion of bars of dierent diameters quenched in the
oil-based O-A0 quenchant from 845C.
Similar analyses based on water quench simu-
lations are illustrated in Figs. 1417, covering
various bar diameters. In Figs. 1416, the com-
puted cooling curves and the predicted distribution
of microconstituents obtained after water
Fig. 16. Continuous cooling transformation diagram (a) and local distribution of microconstituents (b) computed by the multi-phase
model for a water quenched 120 mm diameter bar (34 Cr 4 steel, cooling medium: quenchant W-30).
276 T. Reti et al. / Computational Materials Science 22 (2001) 261278
quenching are presented for steel bars with three
dierent diameters (25, 60 and 120 mm) quenched
from 845C in the cooling medium W-30. Fig. 17
shows the calculated distribution of hardness after
quenching for the selected round bars. Computed
results demonstrated in Figs 1017 lead to fol-
lowing conclusions:
1. By using oil-based and water-based cooling me-
dia characterized by dierent temperature-de-
pendent heat transfer coecients, dierent
hardness distribution can be obtained with
the same steel grade and same cross-sectional
size.
2. As can be seen from Figs. 13 and 17, 34 Cr 4
steel bars of 25 mm diameter are fully hard-
ened, independently of the type of the selected
cooling media. This can be explained by the
fact, that the intensive heat extraction due to
the small bar diameter results in the formation
of a high amount of martensite on the whole
cross-section.
3. With the low-alloy 34 Cr 4 steel even the most
severe quenchant is applied (i.e., cooling me-
dium W-30), for large diameters (60120 mm),
the depth of hardening will be small and the
core (consisting mainly of ferrite and pearlite)
will remain unhardened.
4. From the previous considerations it follows
that this method of computer-aided prediction
of microstructure distribution after quenching
allows hardness curves obtained under dierent
quenching conditions using the same steel grade
to be compared, as well as allowing hardness
curves obtained under the same quenching con-
ditions with dierent steel grades to be com-
pared.
8. Summary and conclusions
A phenomenological model has been outlined
which enables the prediction of the multi-phase
diusional austenite decomposition which occurs
during cooling of low-alloy hypoeutectoid steels
after austenitization followed by quenching. A
fundamental feature of the model is that the grain
growth of austenite and the progress of competi-
tive transformations of austenite into ferrite,
pearlite, upper and lower bainites are described by
a fully coupled system of ve pseudo-autonomous
dierential equations.
Computational results show that the proposed
multi-phase model seems to be quite exible with
regard to its ability of describing various types of
competitive, diusion controlled reactions under
isothermal, as well as anisothermal conditions.
Assuming that parameters of the kinetic model
for the selected steel grades are known and a
proper database of heat transfer coecients char-
acterizing the quenching performance of dierent
cooling media is available, the proposed method of
simulation helps in the selection of the best
quenching conditions if a certain hardness in the
bar cross-section must be obtained with a specied
steel composition and bar diameter.
Acknowledgements
Financial supports from the Hungarian Acad-
emy of Sciences (under contract OTKA T 030521)
are gratefully acknowledged.
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