Section I: Basic and Applied Research

Numerical Simulation of Solidification for AluminumBase Multicomponent Alloy

Kenichi Ohsasa

(Submitted 29 November 2000) Solidification simulation of an aluminum-base multicomponent alloy was carried out by a method combining thermodynamic analysis using Thermo-Calc and heat-transfer calculation. An Al9.5% Si-3% Cu-1% Mg-0.8% Fe (all mass%) aluminum-base multicomponent alloy was used for the simulation. The effect of latent heat on the heat-transfer calculation was considered by using an enthalpy method. The temperature-enthalpy curves for both an equilibrium state and nonequilibrium state with assumptions of no diffusion in the solid were calculated by using Thermo-Calc. A small casting with a cylindrical shape was used for the heat-transfer simulation. The vertical cross section of the casting was divided into rectangular grids, and the enthalpy change of each grid was numerically calculated. The calculated enthalpies in the grids were converted for each time-step into temperatures by using the temperature-enthalpy curve. A casting experiment was carried out under the same conditions as those of the simulation, and the calculated cooling curves obtained under the nonequilibrium condition agreed with the experimental ones.

1. Introduction
Numerical simulation of the solidification process of a casting based on heat-transfer analysis is commonly carried out prior to the real casting operation. Prediction of the temperature field in the solidifying casting enables foundry engineers to design an appropriate shape of casting and optimum pouring procedure so as to avoid the formation of casting defects such as shrinkage cavities. In order to simulate the temperature field in a solidifying alloy casting, alloy properties such as liquidus and solidus temperatures, solidification path, and latent heat are required in addition to thermal properties such as thermal conductivity, density, and specific heat. In binary alloy systems, liquidus and solidus temperatures can be obtained from the published phase diagram; however, most commercial alloys are multicomponent systems, and determination of accurate alloy properties is difficult. Furthermore, there are few published data on the solidification path and latent heat of commercial multicomponent alloys. Several techniques are used to incorporate the latent heat evolution into the heat-transfer calculation of a solidifying alloy: (a) temperature recovery method,[13] (b) equivalent specific heat method,[35] and (c) enthalpy method.[3,68] Among these techniques, the enthalpy method is advantaKenichi Ohsasa, Division of Molecular Chemistry, Graduate School of Engineering, Hokkaido University, N13, W8, Kita-ku, Sapporo, Hokkaido 060-8628, Japan. Contact e-mail: sasa@eng.hokudai.ac.jp.

geous for multicomponent alloys because the features of an alloy, such as specific heat, liquidus, and solidus temperatures, change in fraction solid during solidification, and evolution of latent heat are all totally involved in the temperatureenthalpy relationship of the alloy. In this study, thermodynamic analysis using ThermoCalc[9] was applied to calculate the temperature-enthalpy relationship of an aluminum-base multicomponent alloy. Solidification simulation of a small casting based on the enthalpy method was carried out using the calculated temperatureenthalpy curve. The validity of the calculated temperatureenthalpy curve was examined by comparing calculated cooling curves in the casting with experimental results.

2. Method
2.1 Analysis
Multicomponent Alloy. An aluminum-base multicomponent alloy that is used for the castings of engine parts in the car industry was used for the simulation. Nominal composition of the alloy is shown in Table 1. The alloy contains many elements, and silicon, copper, and magnesium are added as alloying elements, whereas other elements are mixed as impurities. Among these impurity elements, iron has a relatively higher concentration of 0.8 mass% and may have a non-negligible effect. Therefore, an alloy having the composition shown in Table 2 was used in the analysis.

Table 1 Nominal composition of the multicomponent alloy (mass%)

Si
8.510.5

Cu
2.04.0

Mg
0.61.5

Fe
0.80

Zn
0.50

Mn
0.50

Ni
0.50

Ti
0.20

Pb
0.10

Cr
0.10

Al
Bal

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Basic and Applied Research: Section I Table 3 Thermal properties used in the simulation
Property
hI (W/(m2 K) hS (W/(m2 K) (W/(m K)) (W/(m K)) 3 Mold (mg/m ) (mg/m3) Alloy (W/(m2 K4)
Mold Alloy

Value
6000[3] 42[3] 0.80 75.3-0.073T-0.000021T 2[10] 193.0[10] 7.8[10] 2.7[10] 5.670 10 8

f EAlloy

T z

hS (TS

TAtom)

(T 4 S

T 4 ) (at z Atom

Z) (Eq 6)

Fig. 1 Shape of the casting and finite difference grid used for numerical simulation

Table 2 Chemical composition of the multicomponent alloy used for the simulation (mass%)
Si
9.5

Cu
3.0

Mg
1.0

Fe
0.8

Al
Bal

Heat-Transfer Calculation Based on the Enthalpy Method. A casting with a cylindrical shape of 35 mm in diameter and 40 mm in height was used for the simulation. Figure 1 shows the shape of the casting and the mold used for the analysis. The thickness of the sidewall and the bottom of the mold is 5 mm. The basic heat conduction equation in enthalpy form is expressed as follows: H t
2

T r2

1 T r r

T z2

where hI is the heat-transfer coefficient at the casting-mold interface (W/(m2 s)); TAl and TM are the temperatures of the alloy and mold at the interface, respectively; rI is the inner radius of the mold (m); ZC is the position of the bottom of the mold (m); hS is the heat-transfer coefficient at the surface of the mold (W/(m2 s)); TOM is the temperature of the outer surface of the mold (K); TAtom is the ambient temperature (K); is the heat emissivity of the mold; is the Stefan-Boltzmann constant (W/(m2 K4)); R is the outer radius of the mold; TS is the temperature of the top surface of the casting; and Z is the position of the top surface (m). The initial condition is T 900 K at t 0. In order to solve Eq 1 to 6 numerically by using a finite difference method, the longitudinal cross section of the casting and mold was divided into rectangular grids with 0.25 mm on the r and z coordinates. Since the shape of the casting is axial-symmetric, a half of the cross section was divided, as shown in Fig. 1. The finite difference form of Eq 1 is expressed as follows:
Ht
t

(Eq 1) Ht
1 T it R
t T i, j 1)

where H is enthalpy (J/mol), t is time (s), is thermal conductivity (W/(m s)), is density (Kg/m3), T is temperature (K), r is the radial-coordinate (m), and z is the vertical-coordinate (m). The mathematical expressions of the boundary conditions are
T r
0 (at r T r
T z
T r

t T it x2
l, j

l, j

t 2T i, j

T it
t
2 z

l, j

T it
2

l, j

t (T i, j

t 2T i, j

(Eq 7)

0)
T r
T z

(Eq 2)

Alloy

Mold

hI (TAl

TM) (at r

rI)

(Eq 3)

f EAlloy
f EMold

Mold

hI (TAl

TM) (at z
(T 4 OM

ZC)

(Eq 4)

hS (TOM (at r R)

TAtom)

T4 ) Atom (Eq 5)

The values of the thermal properties used in the calculation are given in Table 3. Figure 2 shows a schematic illustration of the temperatureenthalpy curve of an alloy. The change in enthalpy of grids at each time-step was numerically calculated, and the new enthalpy value H t t was converted into temperature by using the temperature-enthalpy relationship. Temperature-Enthalpy Curves. Temperature-enthalpy curves of the multicomponent alloy for an equilibrium condition and nonequilibrium condition were calculated by using Thermo-Calc. In the present paper, the term nonequilibrium condition is used for the Scheil model.[11] The Sheil model is based on the following assumptions: (1) no diffusion in solid, (2) complete mixing in liquid, and (3) local equilibrium

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Section I: Basic and Applied Research

Fig. 2 Schematic illustration of the temperature-enthalpy curve of an alloy

at the solid-liquid interface. On the other hand, the word term equilibrium condition is used for the following conditions: (1) complete diffusion in solid, (2) complete mixing in liquid, and (3) equilibrium in the entire solid and liquid regions. The procedure for calculating the change in the fraction of each phase under the nonequilibrium condition by using Thermo-Calc is as follows. Temperature is lowered by a small degree of T from the starting temperature. Change in the fraction solid, fs, and changes in the concentration of each element in the liquid, CL(i), are calculated by considering that those changes occur in an equilibrium manner. Based on the assumption of no solid diffusion, the solidified part is no longer concerned with the solidification process and is abandoned, and a new liquid composition is adopted as the initial composition. This procedure is repeated until the sum of fS reaches unity. From a mathematical point of view, if the temperature interval T approaches 0, the error arising from temperature discretization decreases. However, from the point of view of numerical calculation, a smaller temperature interval increases the number of numerical calculations and results in an increase in round-off error. Hence, the estimation of an appropriate temperature interval is important. Based on the results of preliminary calculation,[12] a temperature interval of 1 K was used for the present Scheil simulation. Enthalpy of the multicomponent alloy at each temperature was calculated by proportioning the enthalpies of phases based on the fraction of each phase calculated by the procedure described above.
n

Fig. 3 Temperature-enthalpy curve of the aluminum-base multicomponent alloy under the equilibrium condition

2.2 Experiment
A steel mold with a cylindrical shape of 35 mm in diameter, 40 mm in height, and 5 mm in thickness was used for the casting experiment. The aluminum-base multicomponent alloy, the composition of which is shown in Table 1, was melted in an electric furnace and poured into the mold. The pouring temperature was 900 K, and the casting was carried out in air. Temperatures at a half of the height of the casting were measured by alumel-chromel thermocouples. In order to increase the accuracy of the temperature measurement in the casting, thermocouples of 0.3 mm and 1 mm in bead diameter were directly set in the mold cavity without any protective tubes.

3. Results and Discussion

3.1 Simulation under the Equilibrium Condition
Figure 3 shows the calculated temperature-enthalpy curve of the aluminum-base multicomponent alloy under the equilibrium condition. Several changes in the slope of the curve in the solid-liquid coexisting region (mushy zone) correspond to the formation of new phases from liquid. Figure 4 shows simulated cooling curves obtained by using the temperature-enthalpy curve under the equilibrium condition shown in Fig. 3. Solidification starts at 862 K, and several changes, corresponding to the crystallization of new phases, appear in the cooling curve, and the end of solidification can be clearly seen from the abrupt increase in cooling rate at 794 K. It is also seen that the temperature gradient in the radial direction in the casting is quite small because the thermal conductivity of an aluminum-base alloy is relatively high.

H(T )
i

Hi (T ) fsi (T )

(Eq 8)

where n is the number of phases existing at T (K), Hi (T ) is the enthalpy of phase i at T (K), and fsi is the fraction solid of phase i at T (K). The SGTE solution database was used in the Scheil simulation and the calculation of the enthalpy of each phase.

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Fig. 4 Simulated cooling curves in the casting under the equilibrium condition. The vertical position of the cooling curves is the half height of the casting, and the radial positions are (a) center (center of the casting), (b) middle (middle position between the center and the surface of the casting), and (c) surface (at the surface of the casting)

Fig. 6 Solidification sequence of the multicomponent alloy calculated by Scheil simulation

at about 850 K, and the cooling curves are similar to the calculated ones in the early stage of solidification. However, solidification was completed at about 775 K with a temperature arrest due to an invariant reaction. The occurrence of the invariant reaction at the end of the solidification differs from the calculated cooling curves shown in Fig. 4. The occurrence of the invariant reaction is ascribed to limited diffusion in solid. An equilibrium solidification path is never achieved under conventional casting conditions with a finite cooling rate.

3.3 Simulation under the Nonequilibrium Condition

Figure 6 shows the solidification sequence of the alloy calculated by Scheil simulation with Thermo-Calc, i.e., under the condition of no diffusion in solid. The sequence of the crystallization of phases during solidification is summarized as follows:

Fig. 5 Experimentally measured cooling curves in the casting. The vertical position of the cooling curves is the half-height of the casting, and the radial positions are (a) center (center of the casting) and (b) surface (at the surface of the casting)

862 837 835 818 777

K K K K K

primary: Al-rich solid solution; secondary: Si; third: Al13Fe4; fourth: Mg2Si; and fifth: Al2Cu.

3.2 Experimental Results

Figure 5 shows experimentally measured cooling curves at the locations of the center and surface of the casting. It can be seen from the cooling curves that solidification started

Solidification of the alloy starts at 862 K, followed by crystallization of Si, Al13Fe14, and Mg2Si, and is completed at 777 K by the invariant eutectic reaction, L Al Si Al13Fe14 Mg2Si Al2Cu. The predicted sequence of the crystallization described above was confirmed by the results of a quenching experiment.[12] The temperature-enthalpy curve of the alloy with a nonequilibrium state was calculated from Eq 8 and is shown in

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Section I: Basic and Applied Research The adopted thermal properties, especially the heat-transfer coefficient at the casting/mold interface, may not be valid to apply the simulation. However, this is another subject to be investigated and is not the main subject of the present study. The changes in slope corresponding to crystallization of each phase and the temperature arrest due to the invariant reaction are reproduced in the simulated cooling curves. It can be concluded that the application of thermodynamic analysis is effective for solidification simulation of aluminum-base multicomponent alloys.

3.4 Limited Diffusion in Solid

Under real solidification conditions of industrial castings with a finite cooling rate, diffusion in solid is limited. The temperature-enthalpy relationship under limited diffusion conditions should be located between those of the extreme conditions of equilibrium and the Scheil model. In order to simulate the solidification process under limited diffusion conditions, the fraction solid of the primary Al-rich solid solution should be modified as follows: fs fn s
e (fs

Fig. 7 Temperature-enthalpy curve of the aluminum-base multicomponent alloy under the nonequilibrium condition

f n) s

(Eq 9)

e Here, f s is the fraction solid under the equilibrium condition, f n is the fraction solid under the nonequilibrium s condition (Scheil model), and is a parameter expressing the degree of diffusion in the solid[13] and is defined as (DS f)/l2, where DS is the diffusion coefficient of an element in the solid (m2/s), f is local solidification time (s), and l is a half of the secondary arm spacing (m). In Eq 9, f s approaches f n when becomes smaller, and f s approaches s e f s when becomes larger. This simple method does not have a strict theoretical background but may be useful as an engineering approximation.

4. Conclusions
A method was proposed for simulating the solidification process of an aluminum-base multicomponent alloy using the apparent temperature-enthalpy curve under the condition of no diffusion in solid. Thermo-Calc was used to calculate the enthalpy of the alloy, and the temperature-enthalpy curve was obtained by proportioning the enthalpies of phases based on the fraction of each phase calculated by Scheil simulation. Solidification simulation of a small casting based on the enthalpy method was carried out, and the calculated cooling curves in the casting agreed with the experimental ones. References Fig. 7. Enthalpy of the alloy discontinuously decreases at 777 K due to the invariant eutectic reaction. Figure 8 shows simulated cooling curves obtained from the temperature-enthalpy curve shown in Fig. 7. The simulated cooling curves are not exactly the same as the measured ones, because accuracy of the solidification simulation also depends on the thermal properties used in the simulation.
1. E.A. Mizikar: Trans. AIME, 1967, vol. 239, p. 1747. 2. I. Ohnaka and T. Fukusako: Trans. Iron Steel Inst. Jpn., 1977, vol. 17, p. 410. 3. I. Ohnaka: Introduction of Computer Analysis for Heat Transfer and Solidification, Maruzen, Tokyo, 1985, p. 167. 4. R.A. Roberts, R.P. Date, C.R. Loper, and D.R. Poirier: Trans. AFS, 1968, vol. 76, p. 573.

Fig. 8 Simulated cooling curves in the casting under the nonequilibrium condition. The vertical position of the cooling curves is the half-height of the casting, and the radial positions are (a) center (center of the casting), (b) middle (middle position between the center and the surface of the casting), and (c) surface (at the surface of the casting)

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5. C.R. Loper, R.W. Heine, and R.A. Roberts: Trans. AFS, 1969, vol. 76, p. 373. 6. W. Koppe and S. Engler: Giesserei, 1962, vol. 49, p. 265. 7. W. Heine: AFS Trans., 1965, vol. 73, p. 34. 8. R.A. Johns: AFS Trans., 1980, vol. 88, p. 77. 9. B. Sundman, B. Jannson, and J.-O. Andersson: CALPHAD, 1985, vol. 9, p. 261. 10. S. Nagasaki: Data Book of Metals, Japan Institute of Metals, Maruzen, Tokyo, 1993, p. 1. 11. E. Scheil: Z. Metallkd., 1942, vol. 34, p. 70. 12. K. Ohsasa, M. Shoji, and T. Narita: J. Jpn. Foundry Eng. Soc., 2000, vol. 72, p. 525. 13. H.D. Brody and M.C. Flemings: Trans. TMS-AIME, 1966, vol. 236, p. 615

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