Monte Carlo Simulation of
Ising Model and Phase
Transition Studies
Yu Sun*, Yilin Wu**
*Department of Electric Engineering, University of Notre
Dame
**Department of Physics, University of Notre Dame
Instructor: Prof. Mark Alber, Department of Mathematics,
University of Notre Dame
Outline
Describe the Ising model for magnetism;
Introduce the Monte Carlo simulation method
as well as the Metropolis algorithm;
Present our Monte Carlo simulation results for
Ising model and discuss its properties,
especially the phase transition behavior.
Introduction to Magnetism
Magnetic susceptibility :
Types of magnetic materials:
1. Diamagnetic: <0 and constant
(Helium);
2. Paramagnetic: magnetic susceptibility
>0 and 1/T (Rare earth);
3. Ferromagnetic: Iron. Below a critical
temperature (Curie temperature),
depends on magnetic field, and the MH
diagram shows a hysteresis loop; above
this temperature, the material becomes
paramagnetic;
4. AntiFerromagnetic: Below a critical
temperature, T; above this
temperature, the material becomes
paramagnetic. (MnO)
Hysteresis
loop
Ising Model(2D)
A lattice model proposed to interpret
ferromagnetism in materials(1925).
Basic idea: Elementary particles have
an intrinsic property called spin.
Spins carry magnetic moments. The
magnetism of a bulk material is made
up of the magnetic dipole moments of
the atomic spins inside the material.
Ising model postulates a lattice with a
spin (or magnetic dipole moment) on
each site, defining the following
Hamiltonian:
E is total energy of the system, J is the
nearest spinspin interaction energy, H
is external magnetic field. =+1 or 1.
Ising Model(2D)
Thermal properties are defined, and
computed, by the partition function, which is
the normalization factor of the probability of a
1
thermodynamic
state:
p
exp[ E / k T ]
Z (T ) exp[ E / k T ]
Z (T )
Using Z(T), we can calculate the specific heat
C , and magnetic susceptibility
Phase transitions
The abrupt sudden change in physical properties of the
thermodynamic system around some critical value of
thermodynamic variables (such as temperature). A particular
quantity is the specific heat.
Ehrenfest classification of Phase Transition:
Firstorder phase transitions exhibit a discontinuity in the
first derivative of the chemical potential with a thermodynamic
variable. Such as solid/liquid/gas transitions.
Secondorder phase transitions (also called continuous
phase transition) have a discontinuity or divergence in a second
derivative of the chemical potential with thermodynamic
variables.
Phase transitions
C and are second derivative of chemical potential with
T and H separately.
Onsager (1944) obtained the exact solution for 2D Ising
model without external field. The solution shows that
there exists second order phase transition in C and ,
because they diverge at some critical value of
temperature (Tc2.269 in unit of (1/Boltzmann
constant)). The studies can explain the ferromagnetic to
paramagnetic transition of materials.
Monte Carlo simulations also reveal the phase transition
properties of Ising model.
Monte Carlo method and
Metropolis Algorithm
Monte Carlo: A method using pseudorandom number to
simulate the random thermal fluctuation from state to state of a
system;
The probability of a particular state follows Boltzmann
1
distribution:
p
exp[ E / k T ]
Z (T )
In theory, sum over all possible states to calculate the statistical
mean values of a physical quantity, weighing each state based
on its Boltzmann factor;
Metropolis algorithm (importance sampling technique):
1.Flip one randomly picked spin;
2.Calculate the total energy difference between new and old spin
state E=E(new)E(old);
3. If E>0, the probability to accept the new state P(old>new) =
exp[E/kT], otherwise P(old>new) = 1.
Simulation settings
Set the spinspin interaction energy
J=1, Boltzmann constant k=1, Bohr
magneton
5.7884
; 0.67
B
8.617
The unit of Energy
J; the unit of
1/ kis
B
temperature T is
Simulation interface
Results: Energy per spin versus
Temperature (Zero external field). The
derivative C=dE/dT diverges at around
Tc2.269.
Results: C versus T. Specific heat divergence is shown
more clearly at Tc2.269 in this figure. Second
order phase transition occurs.
Results: Magnetization per spin (Zero external field),
T=1.5, 2.0. The figures show spontaneous
magnetization (most of the spins align in the same
direction).
2D Ising Model: T=1.5, L=20 square lattice
e
t
i
S
r
e
p
0.8
0.6
0.4
n
o
i 0.2
t
a
z
0
i
t
e
n
g 0.2
a
M
0.4
0.6
0.8
1
500
1000
1500
2000
2500
MC step
3000
3500
4000
4500
5000
Results: Magnetization per spin (Zero external
field), T=2.25, 4.0. Fluctuations become more
significant near Tc2.269. For T far above Tc, M
oscillates around 0.
2D Ising Model: T=2.25, L=20 square lattice
e
t
i
S
r
e
p
n
o
i
t
a
z
i
t
e
n
g
a
M
0.8
0.6
0.4
0.2
0
0.2
0.4
0.6
0.8
1
500
1000
1500
MC step
2000
2500
3000
Results: Magnetization per spin versus
Temperature (Zero external field).
2D Ising Model: L= 20 square lattice, 1000 MC cycles

e
t
i
S
r
e
p
n
o
i
t
a
z
i
t
e
n
g
a
M

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0.1
1.5
2.5
reduced temperature
3.5
Results: Magnetic susceptibility versus T.
diverges at around Tc2.269. It is second order
phase transition. Above Tc, it is paramagnetic.
Results: Magnetization per spin versus
External field H at T= 0.2. It shows a
hysteresis loop, characteristic of
ferromagnetic materials.
Summary of Results
Demonstrate that second order phase transition of
specific heat C and magnetic susceptibility occur
at Tc2.269, as predicted by Onsagers exact
solution.
Demonstrate the existence of spontaneous
magnetization and hysteresis loop below Tc2.269
(J>0). These show that the system is
ferromagnetic below Tc.
Combing these results, the ferromagnetic to
paramagnetic phase transition of 2D Ising model
is demonstrated.