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S0022-0248(13)00114-0
http://dx.doi.org/10.1016/j.jcrysgro.2013.02.005
CRYS21421
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8 October 2012
14 January 2013
5 February 2013
Cite this article as: Maksims Kirpo, Global simulation of the Czochralski silicon crystal
growth in ANSYS FLUENT, Journal of Crystal Growth, http://dx.doi.org/10.1016/
j.jcrysgro.2013.02.005
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Abstract
Silicon crystals for high efficiency solar cells are produced mainly by the
Czochralski (CZ) crystal growth method. Computer simulations of the CZ
process established themselves as a basic tool for optimization of the growth
process which allows to reduce production costs keeping high quality of the
crystalline material. The author shows the application of the general Computational Fluid Dynamics (CFD) code ANSYS FLUENT to solution of the
static two-dimensional (2D) axisymmetric global model of the small industrial furnace for growing of silicon crystals with a diameter of 100 mm. The
presented numerical model is self-sufficient and incorporates the most important physical phenomena of the CZ growth process including latent heat
generation during crystallization, crystal-melt interface deflection, turbulent
heat and mass transport, oxygen transport, etc. The demonstrated approach
allows to find the heater power for the specified pulling rate of the crystal but
the obtained power values are smaller than those found in the literature for
the studied furnace. However, the described approach is successfully verified
with the respect to the heater power by its application for the numerical
simulations of the real CZ pullers by Bosch Solar Energy AG.
Keywords: A1. Computer simulation; A1. Turbulent convection; A2.
Czochralski method; B1. Semiconducting Silicon
PACS: 81.10.Aj; 81.10.Fq; 81.05.Cy; 47.27.Eq; 47.27.Te
Maksims.Kirpo@de.bosch.com
1. Introduction
Current technology of high-efficiency Si solar cells is based mainly on
the CZ grown single crystals of silicon [1]. This technology usually costs
more than fabrication of poly-Si based cells and therefore question of costs
reduction in the CZ production of single crystals and wafers is very important. Economical reasons push producers to grow single crystals from as
large as possible loads of the raw material with the diameters which fit the
standard size of typical solar cell 156156 mm2 . Besides the quality of the
grown crystals (minority carrier lifetime, distribution of the crystallographic
defects, mechanical properties, etc.) should correspond to the requirements
of the solar cell production which puts additional limitations on the technology of the growth process. Trying to reduce costs results in permanent
modernization of the crystal pulling equipment and improvement of the process technology which nowadays is not thought without the global computer
simulations of the heat and mass transport in the whole CZ furnace. The
global model of the conjugate heat and mass transport in the furnace plays
very important role in the CZ process simulation since all further compuations of crystalografic defects and stresses in the crystal as a rule are based
on the temperature and concentration distributions obtained from it. The
2D global simulations are also often used to get the boundary conditions for
steady or transient 3D local models of the melt flow like in [2, 3, 4, 5].
Several companies and institutes have developed specialized codes for
the global simulations of CZ crystal growth. It is worth to mention such
codes (in alphabetical order) as CGSim from STR Group Ltd., CrysMAS/STHAMAS from Fraunhofer Institute of Integrated Systems and Device Technology and FEMAG-CZ from FEMAGSoft S. A. which are commercially available for the industry. The offered codes are built specially to
perform global 2D simulations of the CZ process in axisymmetric approximation and usually include coupled solvers for turbulent melt and gas convection
in the rotating geometry; conjugated radiative, convective, conductive and
advective heat transport; release of the latent heat during solidification and
crystal-melt interface deformations. These codes are well tested and intensively used in research and industry. Some typical applications of CGSim can
be found in the following publications [6, 7, 8]; CrysMAS/STHAMAS was
used by Huang for study of several hot-zone designs with application for the
photovoltaic CZ growth [9]; FEMAG-CZ for the CZ simulations was selected
by the authors in [10, 11]. All the mentioned codes offer approximately the
2
same functionality to the end user with the respect to the computations of
the conjugate heat and mass transport in the CZ process, i.e. nevertheless on
the different approaches for grid generation, setup of the model, simulation
of the radiation, numerical schemes, turbulence models, etc. the end user
receives set of results including global distributions of the temperature in the
furnace, flow structure and intensity, solidification interface, required power
of the heating, etc. at the end of simulation.
Application of the FLUENT software for the simulation of the crystal
growth processes has a long history. For example, fluid flow and energy transport in simplified Cz geometry was studied ny Nowak et. al. in [12] where
3D FLUENT model was coupled to the self-developed programm for thermal
radiation analysis. This model included only melt, crystal and gas regions
but was able to prove the importnace of the thermal radiation analysis. Even
earlier Martnez-Tomas and Mu
noz have created the global numerical model
of the CdTe crystal growth process by the Bridgman method in FLUENT
applying the two level strategy: the first level for the whole system and the
second level only for the ampoule [13]. FLUENT was also used by Lan for
3D simulation of floating-zone growth of oxide crystals [14]. Other more recent examples of FLUENT application for simulations of the crystal growth
can be found in [15, 16, 17] and possibly in [18] where the name of the used
software is not clearly given in the text.
The global 2D FLUENT models of CZ furnaces are reported in [19, 20]
where the enthalpy-porosity based approach is used. The 2D global simulations are perfomed for the CZ furnaces with and without CUSP magnetic
field. The obtained numerical results are compared with the results from
the local models where the melt is enclosed in rigid walls having the corresponding temperature profiles taken from the global model and it is found
that the global models which are based on the enthalpy-porosity formulation
underestimate the Taylor-Proudman effect and therefore are not suitable for
monocomponent systems like silicon.
As it is currently known to the author, the global 2D or 3D models where
the crystal-melt interface is treated as the rigid wall and which take into
account the most important mentioned above physical phenomena of the CZ
process and are built in the general CFD codes are not reported. The existing
specialized 2D commercial software for the simulation of the CZ processes is
also not flexible if the user wants to modify existing or implement new mathematical models by himself. It is also could be important to have possiblity
to check numerical results not only by experiment but by the comparison
3
Argon
Molar mass, M (kg/kmol)
Density,
Thermal conductivity, (W/mK)
Heat capacity, Cp (J/kgK)
Dynamic viscosity, (Pas)
Si liquid
Melting temperature, Tm (K)
Reference density, 0 (kg/m3 )
Thermal conductivity, (W/mK)
Heat capacity, Cp (J/kgK)
Emissivity,
Dynamic viscosity, (Pas)
Thermal expansion coefficient, (1/K)
Si solid
Latent heat, L (J/kg)
Density, 0 (kg/m3 )
Thermal conductivity, (W/mK)
Heat capacity, Cp (J/kgK)
Emissivity,
Graphite
Density, 0 (kg/m3 )
40
ideal gas
0.01 + 2.5 105
521
8.466 106 + 5.365 108 T 8.682 1012 T 2
1685
2570
66.5
915
0.3
0.0008
1.44 104
1.8 106
2530
0.32
T
75.0
exp(5.3 104 (T 300))
300
1000
0.7
1950
105.0
500
0.8
T
300
0.3
T
300
0.14
100
0.022
160
0.9
7800
15
600
0.45
10280
10
250
0.18
(1 + z 02 )3/2
where z = 0 is the plane of the melt surface far from the crystal wall where
x = 01 , = 0.7835 N/m is the surface tension and g = 9.81 m/s2 is the
gravitational acceleration. This equation has the following solution [23]:
s
z2
2lc
+ lc 4 2 + x0 ,
(2)
x = lc acosh
z
lc
p
where lc = /g is the capillary constant. Theconstant x0 can be found
from the condition z(x = 0) = h, where h = lc 2 2sin 7 mm is the
meniscus height. The free surface angle with the vertical is = 11 .
2.2. Melt and gas flow
The flow of the melt and gas is governed by the Reynolds-averaged NavierStokes (RANS) equations in a rotating frame which account for Coriolis and
centrifugal forces [24] and express conservation of the mass and momentum.
The Boussinesq approximation is used to account for the buoyancy effects in
the turbulent melt flow. The gas flow is compressible and buoyancy dependent since its density is computed from the ideal gas low.
The turbulent viscosity in both melt and gas regions is computed using
the Spalart-Allmaras one equation turbulence model [25] which is often used
in turbomachinery applications. The model is effectively a low-Reynolds
number model, requiring the good resolution of the viscosity-affected region
of the boundary layer. The default model constants from ANSYS FLUENT
were used [24]. This model is selected due to its simlicity, numerical stability
1
is set to
and surface tangential directions. The Marangoni parameter
T
4
2.5 10 N/Km in all computations.
2.3. Heat transport, Latent heat and deflection of solidification interface
During the solidification process the latent heat QL = LV is released,
where is the density of the crystal, L is the crystallization heat and V
is the solidified volume. The volume grown in the time unit is depending
on the crystallization rate: V = R2 vgr , where R is the radii of the crystal
and vgr is the average crystallization rate. The average crystallization rate
is directly prescribed in the model allowing transportation of energy by the
crystal advection. The latent heat is generated in the first layer of elements
within the crystal as the heat source density q, so the heat transport equation
for the crystal has the form:
Cp (~vgr )T = (T ) + q,
(4)
where Cp is the heat capacity and is the thermal conductivity. The thickness of the first layer of the elements in the crystal is about 100 m, i.e. small,
and such simplification does not deteriorate the solidification interface.
7
allow to solve for oxygen concentrations in both melt and gas. The amount
of oxygen remaining in the melt below the solidification interface determines
its incorporation into the crystal via segregation process.
The transport of the oxygen in the melt and gas is described by the
diffusion equation. The values of the molecular diffusion coefficients for oxygen concentration in the melt Dm = 5 108 m2 /s and in the gas Dg =
8.626 106 T 1.75 /PAr m2 /s are taken from the more recent paper [8]. Transport equations are solved with the effective diffusion coefficient which accounts for turbulence contribution to the oxygen transport by means of increasing molecular diffusivities by t /Sct where t is the turbulent viscosity
and Sct = 0.9 is the turbulent Schmidt number.
The implemented model can also be extended for solution of carbon transport in the furnace. Corresponding reactions and scalar transport equations
can be taken from [28].
2.6. Solution procedure
The proposed approach is based on the standard pre-, solution and postprocessing tools fromANSYS Inc. (figure 2). The 2D surface geometry is
created and meshed in ANSYS Workbench which allows easy parametrization
of the problem. It means that the position of the crucible and level of the melt
can be recalculated as functions from one parameter cylindrical length of
the crystal. The rest of the geometry and mesh are automatically regenerated
keeping assignments of the boundary and region names which significantly
reduces required effort for model setup in FLUENT.
The model has mainly hexahedral mesh with refined boundary layers (figure 3). The typical size of elements in the melt is about 3 mm while the first
element in the melt boundary layer has thickness only 20 m which warrants
good resolution of the viscous sub-layer and accurate computations of heat
and oxygen transport in the fluid regions. The total number of elements in
the model is about 60000. The mesh dependence study is also performed
and briefly described in the appendix (Appendix A).
The numerical solution of the model is performed in ANSYS FLUENT.
The static solution is obtained first for the assumed power of the heater to
have a good starting condition for the PID algorithm. Afterwards the computation loop is started. The power of the heater is corrected so that the
triple junction temperature is Ttr = 1685.00 0.01 K. When this condition
is fulfilled then the crystal-melt interface is moved to catch Tm = 1685 K
isotherm. The triple junction point is fixed in space while all other points of
9
the solidification interface can move up and down (in x direction). The maximal deflection of the interface point is 1 mm for one correction step. Larger
values of the maximal grid point deflection in one mesh correction step introduced mesh elements with the negative volume during the mesh motion. The
interface correction process can be automated but for these simulations semiautomatic mode is used where the interface correction steps are launched and
controlled manually until the distance between the isotherm and interface is
less than 0.05 mm2 . Every interface correction step requires the adjustment
of the heater power afterwards. Additional interface correction - power adjustment loops are performed if necessary to obtain the required precision
of the interface location. After the last interface correction is completed the
model is allowed to iterate until the converged solution is obtained. Finally
the scalar transport equations are solved to compute oxygen transport in the
furnace. The whole process requires at least 20000 iterations. The parallel work on several crystal positions allows to reduce the time required to
complete the series of simulations. The performance of the approach is also
enhanced by the parallelization of the User Dedined Functions (UDFs). For
example every case presented in the appendix (Appendix A) is computed
with the double precision on the mesh with about 170 thousand elements
using 4 cores of Intel Xeon X5690 3.46 GHz processor on 2 processor workstation (12 cores total) for 4-8 hours depending on the selected turbulence
model to get completely converged solutions under 64-bit Linux OS.
The implementation of the described models, material properties and
boundary conditions in FLUENT requires very intensive use of the UDFs.
Discretisation of the solved equations is of the second order of accuracy and
SIMPLE algorithm is introduced for the pressure correction.
3. Simulation results
The computations are performed for the two defined lengths of the cylindrical part of the grown crystal, i.e. 50 and 150 mm. These crystal positions
(CPs) will be referred further in the text as CP50 and CP150. The crystal
rotation rate crystal is always 20 rpm. The crucible rotation rate crucible is
equal to -1, -5 and -10 rpm and is opposite to the crystal rotation.
2
this value is reasonably selected by the author as the convergence indicator for the
interface corrections
10
and its primary flow can be considered as angular. Therefore the flow in
xy plane can be considered as the secondary. The influence of the crucible
rotation rate on this secondary flow and temperature distribution in the melt
is illustrated in figures 5 and 6.
If the crucible rotation rate is small crucible = 1 rpm then the thermal
convection plays more important role for the heat transport in the melt
(figures 5(a) and 6(a)). The secondary flow pattern is formed mainly by
the largest dominating convective vortex which transports the heat from the
hottest bottom corner of the crucible to the free surface region of the melt
due to the buoyancy. The temperature difference in the melt is only 30 K in
this case which shows that the melt mixing by the buoyancy is more effective
if crucible = 1 rpm than in two other cases with the higher crucible rotation
rates.
If the crucible rotation rate is increased to 5 or 10 rpm (figures 5(b),
5(c), 6(b), 6(c)) then the thermal convection is effectively suppressed by
the melt rotation and the buoyant vortex is locked near the crucible wall
while the Taylor-Proudman vortex below the crystal is better expressed. The
temperature difference in the melt becomes by 5-10 K larger comparing to
crucible = 1 rpm case and indicating that the heat transport mechanism in
the melt is switching from the thermal convection to the thermal conduction
if the crucible rotation rate is increased. It can be also clearly seen from the
structure pattern of temperature isotherms. The experimental data on the
temperature distribution for crucible = 5 rpm can be found in [29] where
the temperature difference in the melt is found to be at least 34 K for the
smaller growth velocity 1.6 mm/min.
The intensity of the secondary flow can reach 4-5 cm/s for crucible =
1 rpm case in the buoyancy driven vortex and is reduced approximately
by two times in the other studied cases. This well correlates to the better
homogenisation of the melt temperature if the rotation rate of the crucible
is small. The maximal turbulent viscosity t value is about 0.34 Pas for
crucible = 1 rpm. The turbulent viscosity is increasing with the rotation
rate of the crucible and its maximal values for crucible = 5 and crucible =
10 rpm are respectively 0.47 and 0.79 Pas. Such increase in the turbulent
viscosity can explain the drop of the temperature difference (figures 5(c)
and 6(c)) for crucible = 10 rpm in comparison to crucible = 5 rpm,
i.e. the heat transport is enhanced by the turbulent mixing.
The prediction of the interface deflection is made based only on the
isotherm T = 1685 K. The resulting interface shapes show rather strong
12
14
Turbulence model
Spalart-Allmaras
Spalart-Allmaras
RNG k
Reynolds stress
Mesh P, kW
normal 55.183
fine
55.176
fine
56.372
fine
55.773
T , K
36.18
35.77
55.51
45.58
The results of this additional study are summarized in the table A.2.
It can be seen that despite the different turbulent models and meshes the
computed power of the heater converges to approximately the same value.
It is also can be seen that the global heat balance is almost not influenced
by the selection of the turbulence model for the melt and gas flows in the
global simulation. However, the temperature difference in the melt is very
significantly affected by the turbulence model: the temperature differences
in the melt can reach tens of Kelvins if different turbulence models are used.
The author suggests that the selection of the most appropriate turbulence
model for 2D global simulations of the CZ growth process should be based
on results comparison with the experimental temperature measurements in
the melt.
15
16
17
[29] O. Grabner, G. M
uller, J. Virbulis, E. Tomzig, W. Ammon, Effects
of various magnetic field configurations on temperature distributions in
czochralski silicon melts, Microelectronic Engineering 56 (12) (2001) 83
88. doi:10.1016/S0167-9317(00)00507-4.
[30] G. M
uller, A. M
uhe, R. Backofen, E. Tomzig, W. Ammon, Study of
oxygen transport in Czochralski growth of silicon, Microelectronic Engineering 45 (23) (1999) 135 147. doi:10.1016/S0167-9317(99)00115-X.
[31] K. Hoshikawa, X. Huang, Oxygen transportation during Czochralski
silicon crystal growth, Materials Science and Engineering B 72 (2000)
73 79.
19
20
21
Figure 3: Close view on the mesh where boundary layers in the gas and melt are shown.
22
Figure 4: Global temperature distributions in the CZ puller for 50 and 150 mm of the
grown cylindrical part of the crystal (crystal = 20 rpm, crucible = 10 rpm).
23
24
25
Figure 7: Calculated crystal-melt interface deflection for different crucible rotation rates,
CP50.
26
27