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W07-Monte Carlo Methods at The Mesoscale
W07-Monte Carlo Methods at The Mesoscale
East Technical University – Department of Metallurgical & Materials Engineering
Monte Carlo Methods at the Mesoscale
Prepared and Presented by :
Assoc.Prof.Dr. Caner Şimşir
J N
E si s j
2 i 1 j|Z
At low temperatures, Ising model will evolve to eliminate the
boundary to lower the energy of the system.
Ising Model has only two possible “orientations” thus too few DOF to model grain growth.
Potts model is a variant of Ising model, in which Q possible values for “spins” are allowed.
1 N N
E Esi , s j 1 si , s j Ei si
2 i 1 j|Z i 1
Fi(Si) is an energy associated with specific orientations and can be used to model
recrystallization and abnormal grain growth. For isotropic g-b energy it is reduced to:
N
E0
H
2
1
i 1 j| Z
si , s j
2019 Spring METE 350 – Multi‐Scale Modeling and Simulation in Materials Science & Engineering 2/14
The Monte Carlo Potts Model
A trial is picking a site at random and changing its spin to Q-1 of other possible spins. The
energy change is calculated, and Metropolis procedure is employed.
Potts model can be used at T>0 but is quite often used for T=0. In system consisting of discrete
events, one can associate time with a MC trial. MC time step ΔtMC=1 MCS/N.
Suppose T=0 and with isotropic surface energy :
A site is randomly chosen, say encircled 9.
The energy of the site is 3 E0.
Any change except 91 will cayse 6E0.
If 91, the new energy will be 3E0 and move is accepted.
Site is updated and the procedure is repeated.
The general effects of lattice topology on growth in 2D can be understood by comparing the
energy anisotropy of the underlying lattice, where anisotropy is defined as ratio of the
maximum to minimum g-b energy in the Wulff plot.
Sq(1) has the largest anisotropy, which would yield anisotropic grain growth.
Similar lattice effects have also been seen in 3D :
sc(1) and sc(1,2) shows inhibited growth. sc(1,2,3) leads to normal growth.
fcc(1), fcc(1,2) and hcp(1) all show inhibited grain growth.
Finite temperatures can roughen the boundaries to reduce lattice dependencies.
1/2
Rg Ag / S g 2 Rg
Sg 1 Sg 1
2
Ag R t
Ag Rg g
Ag t1/2
1
P* 1/2
t Q 1
The N-fold way proceeds in the same manner as the Kinetic Monte Carlo calculations :
(a) Pick a site with probability ai
(b) Flip si to one of the si of energetically possible values
(c) Re-calculate activities
(d) Advance time
(e) Repeat
t
Q 1
A
We want an expression that is stochastic and the average is (Q-1)τ/A. Consider a random
number R (0,1), averaging over many of such random numbers <-ln(R)>=1. Thus,
Q 1
t NFW ln
A
Each step in N-fold way corresponds to many time steps in equivalent MC simulation in which
nothing changes.
2019 Spring METE 350 – Multi‐Scale Modeling and Simulation in Materials Science & Engineering 7/14
The N‐Fold Way
N-fold way yields the same answers as
conventional MC, but in fraction of computer
time.
For simulations starting from random initial
conditions, at short times, no grains have
started to develop CPM is more efficient.
However, as the grains grows CPM is
getting more and more inefficient, while
NFW becomes more and more efficient.
Typically, one start with CPM for a few
hundreds of MCS and switch to NFW for
efficiency.
NFW is equally applicable to T>0 and
anisotropic interactions.
Thanks for listening.
Prepared and Presented by :
Assoc.Prof.Dr. Caner Şimşir