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MM359 Metal Casting and Joining

Monte Carlo Technique
Lecture 8
for Simulating Isothermal
Monte Carlo Simulation of Grain Grain Growth
Growth in the HAZ of welds

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Grid structure in Monte Carlo Technique Grid structure in Monte Carlo Technique
4 4 4 6 6 4 4 4 6 6

4 5 5 5 6 4 5 5 5 6

Grain Grain
GB GB
3 5 5 5 6 3 5 5 5 6

3 3 3 5 1 3 3 3 5 1

3 3 3 1 1 3 3 3 1 1

2D cross-section http://www.mathworks.com/company/newsletters/news_notes/win02 2D cross-section

/images/watershed8_large.gif
8 neighbors 8 neighbors
3D Model 3D Model
Grain structure is mapped on a cubic grid N x N Grid Size Grain structure is mapped on a cubic grid N x N Grid Size
1 to 48 nos. thrown in randomly 1 to 48 nos. thrown in randomly
26 neighbors considered 26 neighbors considered
N x N x N Grid Size N x N x N Grid Size
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Kinetics of Grain Growth Relation Between tMCS and Real Time (t)
n
4 4 4 4 4 4
E = − J ∑ (δ Si S j − 1) Experimental Data Based (EDB) model*
j =1 1
4 4
5 5 4 4 5 J = scale of grain boundary energy ⎡ 1
⎤ n1
Si = orientation at site i
⎢ 1 ⎧ ⎛ Q ⎞ ⎫ n 1 ⎥
t MCS = Kt exp⎜ − ⎟ + Lo ⎬ −
n

GB Grain GB Grain
Sj = orientation of neighbor of i
n = number of neighbors
⎢ K1λ ⎨⎩ ⎝ RT ⎠ ⎭ K1 ⎥
3 5 5 3 5 5
δ =0 when Si ≠ Sj
⎢⎣ ⎥⎦
=1 when Si = Sj
λ → discrete grid point spacing 40 x 10-6
E1 = 5J E2 = 4J
K1 and n1 → model constants 1.01 and 0.42
∆E = E2-E1 = -J
t → real time (s)
R → universal gas constant (J/mol-K) 8.31
K → pre-exponential factor (m2/s) 528
n → experimental growth exponent 2.0
Q → grain growth activation energy (J/mol) 250000
tMCS → Monte Carlo simulation time
Monte Carlo Simulation Time – tMCS Lo → initial average grain size (m) 40 x 10-6
2D - N x N random picks = 1 tMCS T → temperature (K) 923

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Based on: 1Gao J, Thompson RG, Cao Y. In: Smartt HB, Johnson JA, David SA, editors. Mishra S and DebRoy T, Materials Science and Technology, 22, 253 (2006) Based on: 1Gao J, Thompson RG, Cao Y. In: Smartt HB, Johnson JA, David SA, editors. Mishra S and DebRoy T, Materials Science and Technology, 22, 253 (2006)
Trends in welding research. Materials Park (OH). ASM International, 1996. p. 199 S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001) Trends in welding research. Materials Park (OH). ASM International, 1996. p. 199

Comparison of Grain Structure

Experimental and Simulated
Grain Growth

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Grain Structure Grain Structure

Simulated – Pure Iron
Experimental - Steel Experimental - Steel Simulated – Pure Iron

S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001)

http://www.mathworks.com/company/newsletters/news_notes/win02 http://www.mathworks.com/company/newsletters/news_notes/win02
/images/watershed8_large.gif /images/watershed8_large.gif

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S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001)

Grain Growth Kinetics

Experimental Simulated – Pure Iron
β phase Pure Titanium

Isothermal Grain
Growth Kinetics Ln = Ct

S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001)

Mishra S and DebRoy T, Materials Science and Technology, 22, 253 (2006)

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Characteristics of Isothermal Grain Growth

Grain Size Distribution

And
Topological Class Distribution

Grain growth kinetics

Experimental and Calculated is described by a
Zone Refined Iron Parabolic Equation

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S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001)

Characteristics of a Randomized Grain Structure Characteristics of a Randomized Grain Structure

Grain Size Distribution Grain Size Distribution - Calculated

Experimental and Calculated
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S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001) S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001)

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Characteristics of a Randomized Grain Structure

Fortran Code
for 3D Monte Carlo Simulation
of Isothermal Grain Growth
Materials Algorithms Project
http://www.msm.cam.ac.uk/map/
Prof. H. K. D. H. Bhadeshia, Cambridge, UK
Grain Growth Codes
http://www.msm.cam.ac.uk/map/kinetics/kineticprog.html#G
http://www.msm.cam.ac.uk/map/kinetics/programs/graingrowthb.html

Animations
Topological Class (Grain Edges) Distribution Prof. T. DebRoy, Penn State University, USA
Experimental and Calculated http://www.matse.psu.edu/modeling
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S Sista and T. DebRoy, Met. Mat. Trans. B, 32, 1195 (2001)

Simulating Grain Growth in the HAZ of Welds Simulating Grain Growth in the HAZ of Welds
S. Sista, Z. Yang and T. DebRoy, Three-Dimensional Monte Carlo Simulation
Incorporating the effect of variation in thermal cycles in the HAZ
of Grain Growth in the Heat-Affected Zone of a 2.25Cr-1Mo Steel Weld,
Metallurgical and Materials Transactions B, 31B, 529-536, 2000.
http://www2.matse.psu.edu/modeling/papers/00MMTB_Sista.pdf
Kinetic sub-model was
Z. Yang, S. Sista, J. W. Elmer, and T. DebRoy, Three Dimensional Monte used to get site selection
10
Carlo Simulation of Grain Growth during GTA Welding of Titanium, Acta probabilities at different
Materialia, 48, 4813-4825, 2000. locations in the HAZ FZ
Z
http://www2.matse.psu.edu/modeling/papers/00AM_Yang.pdf 20
HAZ
S. Mishra and T. DebRoy, Measurements and Monte Carlo Simulation of Locations with higher 1.00
0.17
0 .1 0
Grain Growth in the Heat-Affected Zone of Ti-6Al-4V Welds, Acta Materialia, value of site selection 30 0 .0 3
52, 1183-1192, 2004. probability were selected
http://www2.matse.psu.edu/modeling/papers/04AM_Mishra.pdf more number of times 10 20 30 40 50 60
Y

S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys,

Materials Science and Technology, 22, 253-278, 2006. Probabilities represent the relative strengths of thermal cycles
http://www.matse.psu.edu/modeling/papers/06MST_Mishra.pdf
(pages 254,255,257,266,273,274,275)
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Evolution of grain structure in the HAZ

Simulation of Grain Growth in Castings

S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and

Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278
http://www.matse.psu.edu/modeling/papers/06MST_Mishra.pdf
(pages 256,257,266,272,273)

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Simulation of Grain Growth in Castings Simulation of Grain Growth in Castings

Understanding the Process Understanding the Process

Temperature Change Special Features

Hot Rolling Casting Welding (HAZ) Casting Welding (HAZ)

Slow and rapid Slow temperature Steep spatial Entirely columnar or entirely Significant spatial gradient of
change of change gradient of equiaxed or mixed grain grain size.
temperature with temperature and structure.
Grain size distributions and
time strong thermal
Columnar to equiaxed transition topological class distributions
cycles
(CET) is facilitated by low are spatially invariant.
pouring temperature and small
“Thermal pinning” of growth
temperature gradient.
98
due to steep temperature
gradients.

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S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278 S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278

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Simulation of Grain Growth in Castings Simulation of Grain Growth in Castings

Entirely columnar or entirely equiaxed or mixed grain Columnar to equiaxed
structure. transition (CET) is
facilitated by low
pouring temperature
and small temperature
gradient

(simulated grain structure)

P. Zhu and R. W. Smith: Acta Metall. Mater., 1992, 40, 3369 Experimental Simulated
C.-A. Gandin and M. Rappaz: Acta Metall. Mater., 1994, 42, 2233.
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S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278 S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278

Simulation of Grain Growth in Castings Simulation of Grain Growth in Castings

Details of the numerical techniques
Numerical techniques employed Cellular Automaton(CA) Monte Carlo (MC) Phase Field (PF)
Deterministic Probabilistic Deterministic
Cellular Monte Carlo Phase Field
Tracks the interface Tracks the interface Doesn’t track interface
Automaton (MC) (PF)
(CA) Micrometer scale Micrometer/large scale Micrometer scale
Describes grain structure Describes grain structure Describes grain structure
Castings, HAZ of welds Binary alloy in terms of cellular in terms of random using a set of conserved
hot rolling and and castings solidification structure where each cell orientations and non-conserved field
continuous during casting is defined as a phase variables that are
cooling processes continuous across the
interfacial regions
Evolution is governed by Evolution is governed by Evolution is governed by
the local physical rules at the reduction of grain the Cahn-Hilliard
the cellular level boundary energy nonlinear diffusion
equation and the Allen
Cahn relaxation equation
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S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278 S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278

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Simulation of Grain Growth in Castings Simulation of Grain Growth in Castings

Zhu and Smith (P. Zhu and R. W. Smith: Acta Metall. Mater., 1992, 40, 3369)
Information included/obtained from the numerical techniques ™ MC model
™ Study influence of pouring temperature on solidification structure
Cellular Automaton Monte Carlo (MC) Phase Field (PF) ™ Al-4.5wt% Cu alloy
(CA) ™ Conclusions:
Includes the effect of Includes particle pinning, Includes the influence of Higher pouring temperature ⇒ larger columnar zone
solute redistribution solute drag, Extent of superheat reduced ⇒ equiaxed grains form
thermal pinning,
effect of a dispersed
grain boundary liquation phase in a matrix
pinning
Gives temporal evolution Gives temporal evolution Gives temporal evolution
of grain structure, of grain structure, of grain structure,
predicts columnar to grain size distribution, grain size distribution,
equiaxed transition
grain topology grain topology
(CET) in casting

P. Zhu and R. W. Smith: Acta Metall. Mater., 1992, 40, 3369.

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S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278 S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278

Simulation of Grain Growth in Castings Review papers on welding

Gandin and Rappaz (C.-A. Gandin and M. Rappaz: Acta Metall. Mater., 1994, 42, 2233) T. DebRoy and S. A. David, Physical Processes in Fusion Welding, Reviews of
Modern Physics, 1995, vol. 67, No. 1, pp. 85-112.
http://www.matse.psu.edu/modeling/papers/95RMP_DebRoy.pdf
™ CA technique
™ simulated dendritic grain formation S. A. David and T. DebRoy, Current Issues and Problems in Welding Science,
Science, 1992, vol. 257, pp. 497-502.
™ calculated cooling curves agreed with http://www.matse.psu.edu/modeling/papers/92Sci_David.pdf
experimental cooling curves
R. Nandan, T. DebRoy and H. K. D. H. Bhadeshia, Recent Advances in
™ coupled CA-FE model Friction-Stir Welding – Process, Weldment Structure and Properties, Progress
™ solidification of Al-7wt%Si alloy in Materials Science, 2008, vol. 53, pp. 980-1023.
http://www.matse.psu.edu/modeling/papers/08PMS_Nandan.pdf
™ long columnar grains formed first
↓ Papers on welding
followed by formation of equiaxed http://www.msm.cam.ac.uk/phase-trans/pubs/pt2.html#welding
grains as temperature gradient decreases http://www.matse.psu.edu/modeling/pub.htm
C.-A. Gandin and M. Rappaz: Acta Metall. Mater., 1994, 42, 2233.

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S. Mishra and T. DebRoy, Non-Isothermal Grain Growth in Metals and Alloys, Materials Science and Technology, 2006, vol. 22 (3), pp. 253-278

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