M hnh Ising

Mt s kin thc v thng k

Mt sKhng
kin thc
v
thng
k
gian pha

Xt mt h c in N ht
Trng thi ca h c xc nh bi ta r v xung
lng p ca tt c cc ht
Khng gian pha: 6N bin, = (r,p) hoc (q,p)
S thay i trng thi theo thi gian tun theo cc
phng trnh c hc c in
H =K V p
H
H
qk =
, p k =
pk
qk
3

Chuyn ng ca h theo thi gian m t bi mt

qu o trong khng gian pha (t)
Do tnh tt nh ca cc phng trnh Newton, qu
o ny khng bao gi ct chnh n!
Poincare: nu i lu th h c th quay tr v
trng thi ban u!

Poincare recurrence time > tui v tr i vi

h v m
4

Mt Tp
s kin
thc
v thng
hp
thng
k k

i lng o c A()
Gi tr o c bng thc nghim l gi tr trung bnh
theo thi gian
Aobs = Atime= A t time =

1
t obs

t obs

A t dt
0

Gibbs: ly trung bnh theo tp hp vi phn b cn

thit!
Aobs = Aens = A

(): mt xc sut trng thi iu kin v m

nht nh: NVE, NVT, NPT...
5

Tp hp:
ccthc
bn sao
h k
nhiu trng
Mtbao
sgm
kin
vca
thng
thi khc nhau

(,t) mt xc sut

nh l Louville:
d
=0
dt

s h trong tp hp khng thay i theo thi gian

tp hp chuyn ng theo thi gian trong khng

gian pha nh mt cht lng c nn bng 0!
N

= ri
p

r
i
p
t
i=1

Mt
s
kin
thc
v
thng
k
Khi t v cng ln, ta c tp hp cn bng:

=0
t

khi , khng ph thuc thi gian!

v ta c

Atime = Aens

H ergodic: any point in phase space is accessible

from any other point
H non-ergodic: some region of phase space is not
accessible from outside
7

Mt
kin
v
Trng
s &s
hm
phnthc
hoch:

thng k

=Q 1 w
Q= w

A=Q1 A w

ty thuc vo cch ly trng s ta c cc tp hp khc

nhau

M phng Monte Carlo: cho php to ra mt tp hp

cc trng thi theo mt xc xut cho trc, khi

1
A=
K

A k
k=1

Mt s kin thc v thng k

Tp hp vi chnh tc

N,V,E = constants

Q NVE = H E

1 1
Q NVE =
dr dp H r , pE
3N
N! h
S =k B ln Q NVE

entropy

Phng php ng lc hc phn t (MD): to ra tp vi

chnh tc (E=constant), ng thi bo ton xung lng
tng cng
9

Tp
hp
chnh
tc
Mt s kin thc v thng k

N,V,T = constants
H ()/ k B T

w ()=e

Q NVT = e

H ()/ k B T

F =k B T ln Q NVT

Nng lng t do Helmholtz

1 1
K / k T
V
dp
e
dr
e

3N
N! h
1
Q NVT =
Z NVE
2
3N /2
N ! h / 2mk B T
Q NVT =

Z NVT = dr e

r /k B T

V p r /k B T
Tch phn cu hnh

10

Mt s kin thc v thng k

Tp hp ng nhit ng p

N,P,T=constants

w =e

H PV / k B T

Q NPT = e

H PV / k B T

= e

P/k BT

G=k B T ln Q NPT
Z NPT = dV e

PV / k B T

dr e

Q NVT

Nng lng t do Gibbs

V p r /k B T

11

Tpshp
lnk
Mt
kin chnh
thc vtc
thng

,V,T=constants

w =e

H N / k B T

Q VT = e

H N / k B T

PV =k B T ln Q VT

= e
N

N /kBT

Q NVT

phng trnh trng thi

12

nh
lutthc
ng
phnk
Mt
s kin
v thng

Mi bc t do ng vi kch thch nng lng kT

H
pk
=k B T
pk

H
qk
=k B T
qk

S bc t do = 3NN c
Nc l s rng buc (constraint)

13

 tc
th k
Mt sNhit
kin thc
v thng

Nhit o c bng thc nghim l nghit

trung bnh theo thi gian
Trong m phng c th tnh nhit t mt trng
thi vi m ca h
T nh lut ng phn ta c:

p i
3N
K =
=
kBT
2
i=1 2 mi

Nhit tc th:
N

p i
2K
1
T =
=

3Nk B 3Nk B i=1 mi

14

Mt s kin thc v thng k

Trong trng hp c Nc rng buc:

2
p

2K
1
i

T=
=

3NN c k B 3NN c k B i=1 mi

N

Nhit trung bnh:

T = T

15

sut
tcvth
Mt p
s kin
thc
thng k

T trng thi vi m ca h c th tnh c p sut

tc th
T nh lut ng phn ta c:
q k p k =k B T
suy ra:
1
3

p k = f =
Vp
qk
tot
k

tot

ri f i =N k B T
i=1

Lc tng cng bng ngoi lc + ni lc:

ext
internal
f tot

i =f i fi

16

Ngoi lc cn bng vi p sut ln cc bc tng:

Mt s
kin
thc
v
thng
k
N
1
3

Hm virial

ext

i i =PV
i=1

1
1
internal

W ri f i
= ri r V p
3 i=1
3 i=1
i

PV = N k B T W

p sut tc th:

hoc

P= k B T W = P ideal gas P ex
V
P= k B T W = P ideal gas P ex
V
17

TngMt
tc cp
s kin thc v thng k
V p = v r ij
i j

1
1

W = ri f ij = ri r v r ij
3 i i j
3 i i j
ij

1
W = w r ij
3 i i j
dv r
w r =r
dr

hm virial cho tng tc cp

18

ring
Mt Nhit
s kindung
thc v
thng k

N,V,T=constants
E= H
E 2 = H 2 H 2
2

H H
C v=
2
kBT

N,P,T=constants
2
2
H H
C p=
2
k BT
19

M hnh Ising
M hnh Ising l g? V sao n
quan trng?
M hnh Ising l m hnh ton
hc c t theo tn ca nh
Vt l Ernst Ising (Ngi c).
M hnh Ising l m hnh dng m t hin
tng chuyn pha st t m ch s dng cc
spin-up v down

M hnh Ising
Ising gii bi ton 1D nm 1924 trong lun
vn Tin s ca mnh (thun tu Ton). Trng
hp mng vung 2D c th gii chnh xc c
bng gii tch (Onsager, 1944)
n nay, bi ton v m hnh Ising c p dng
trong rt nhiu lnh vc: vt l, sinh hc (lin
quan n t) n cc vn x hi (m hnh n
gin 2 la chn)
M hnh Ising l m hnh chun th xem mt
thut ton trong khun kh p dng ca m hnh
c hiu qu khng

St t
Cc domain t sp xp thng hng theo mt hng
Thng thng, cc domain khng
Tuy nhin, cc domain c
sp xp thng hng theo mt hng
th c p

Ti nhit thp th cu hnh n nh l cu hnh vi tt c spin

u hng ln hoc hng xung (2 cu hnh)
Nhit Curie (nhit ti ton
b tnh st t bin mt).
Vi st l 1043 K
im ti hn: l im xy ra s
chuyn pha (loi II)

Gin pha
Nhit thp

Nhit cao

M hnh
M hnh Ising ch s dng cc vector UP v DOWN
nhng li m t c rt nhiu pha khc nhau ca vt cht
- Hp kim 2 cht
- Trn 2 cht lng
- Cht lng v kh trn ln

- Siu chy ca Helium

- Hin tng siu dn
trong kim loi

Universality Class l mt lp ca cc h Vt l c
chung mt tnh cht ng m khng ph thuc vo cc
tnh cht ng lc ca h. V d: h hp kim 2 cht, h
2 cht lng trn ln, hay h siu chy ca Helium trong
3 chiu u thuc vo mt lp

M hnh Ising
Nhit thp

Nhit cao

Gii tch

1-D

Ising 1924

2-D

Onsager 1944

3-D

Gii s, v d
pp Monte Carlo

M hnh Ising
N

E=J s i s j H s i

H spin trn mng

ij

Ernst Ising (1924)

i=1

i khi s dng B thay v H

s=1

cc cp ln cn gn nht

J - nng lng tng tc trao i

J > 0 - st t (ferromagnet)
J < 0 - phn st t (anti-ferromagnet)
N

M = s i
i=1

t ha (magnetization)

1
m=
N

si
i=1

E E
C H=
kBT 2

M M
T =
kBT

cm t (susceptibility) 26

y conditions
so the
s =1 s =1
s =1 spins are o
Gii tch m hnh Ising 1 chiu
n either
side
and
with
the
exter
Dimensional
Ising
Model
and
Transfer
Ma
Gi s c chui 1 chiu gm N spin vi iu
1

he kin
one-dimensional
where
bin tun hon.Ising
Mi model
spin tng
tc N
vispins
boundary
conditions
so tc
theng
spins
on
a
r
N
N
ln cn gn
nht!
v chu
caare
trng
!
ghbors
on
either
side
and
with
the
external
ma
ngoi
B.
Ta
c
th
vit
nng
lng
tng
tc
Si
{Si } = J
Si Si+1 B
nh sau:
N
N i=1
i=1!
!
Si
EI {Si } = J
Si Si+1 B

i=1
ion means that

ry
condition
means
that hon
Vi
iu kin
bin tun

SN +1
==SS11
SN +1

i=1

c boundary condition means that

SN +1 = S1

Gii tch m Shnh= Ising

1
chiu
S1
N +1
unction
Hmisphn hoch (partition function)

on function is
+1
!

Z=

Z=

+1
!
+1
+1
!
!

s1 =1 s2 =1

...
...

s1 =1 s2 =1

+1
!
+1
!

"

N
" N!
exp !

(JSi Si+1

exp

sN =1

sN =1

i=1

+ BSi )

(JSi Si+1 + BSi )

i=1

Wannier
Rev.
60,
252(1941))
(1941))
showed
the
nd Wannier
(Phys.hoch
Rev. 60,
showed
that that
the
partitio
Hm(Phys.
phn
c252
th
c
biu
din
di
essed
in termsofofmatrices:
matrices:
d in
terms
dng ma trn nh sau
"

#
$
%
N
"
!N $
1
+1
+1
+1
!
!
!
!
1i + Si+1 )
Z=
...
exp
JSi Si+1 + B (S
=
... sN =1 exp i=1
JSi Si+12 + B (Si + Si
s1 =1 s2 =1
+1
!

+1
!

s1 =1 s2 =1

+1
!

sN =1

i=1

roduct
of 2ltch
2 matrices.
To ma
see this,
the matrix P be defined
y
ca cc
trnlet2x2
lements
by
uct
of 2 are
2given
matrices.
To see this, let the matrix P be
& '

()

f 2 2 matrices. To see this, let the matrix P

2

2
matrices.
To
see
this,
let
the
matrix
P
are given
Giibytch m hnh Ising 1 chiu
are given by
' ma trn P nh sau: ()
Thc vy, ta nh&ngha
1
& '
"
"
"()
#S|P |S" $ = exp JSS" +1 B(S + S" )
#S|P |S $ = exp JSS + 2B(S + S )
2
y independently
take
on
thecc
values
1.
Here
is
Vi
S
v
S
c
lp
nhn
gi
tr
+/1.
Ta
independently take on the values 1. Here is a
c cc phn t ma trn nh sau:
#+1|P | + 1$
#+1|P | + 1$
#1|P | 1$
#1|P | 1$
#+1|P | 1$
#+1|P | 1$

=
=
=
=
=
=

exp [(J + B)]

exp [(J + B)]
exp [(J B)]
exp [(J B)]
#+1|P | 1$ = exp[J]
#+1|P | 1$ = exp[J]

| 1$ = #+1|P | 1$ = exp[

Gii tch m hnh Ising 1 chiu

Biu
thc
cho
ma
trn
P
s
c
vit
l
on for P is

P =

(J+B)

(JB)

s, we can write the partition function in the f

+1 Gii
+1 tch m
+1 hnh Ising 1 chiu
!
!
!
...
!S
|P
|S
"!S
|P
|S
"...!S

Biu
thc
ca
hm
phn
hoch
s
l:
1
2
2
3
Nf
finitions,
we
can
write
the
partition
function
in
the
ininthe
hthese
thesedefinitions,
definitions,we
wecan
canwrite
writethe
thepartition
partitionfunction
functionform
the

s1 =1 s2 =1
sN =1
+1
+1!
+1
+1
+1
+1
+1 !
+1
+1
!
!
!
!
!
!
!
+1
Z!
= ZZ ==
...
!S
"!S
|P
|S1N"N|
...
"!S
"...!S
...1 |P |S!S
|S2|S
|S
2!S
2 |S
3 "...!S
N3|P
1 |P
2 |P
1 |P
2 "!S
2 |P|S
3 "...!S
N
s
=1
s
=1
=1
s=1
=1 sN
sN=1
=1
1 1 |P2 s1s|S
!S
1 =1
2=1
1 s"2N
+1
+1
+1
!
!
s1 =1 !
NN
N

Ns

!S
=!S
!S
|S1 "1 "
= 1 |P |S
1 |P |S
11"|P

=1
T rP =1 s s=1
N T rP NN
=
=
T
rP
N
N = T rP
+ + N N NN NN
1

11

= + +==++++

eethe
two
eigenvalues
of
+

are
the
two
eigenvalues
ofvi
..fact
TT
v
l
ring
Pwith
++and
and
arehai
thetr
two
eigenvalues
ofP
P+with
with
+.+The

.T
are
the
two
eigenvalues
ofca
PP with

of
ofof
isisaaconsequence
ofofthe
periodi
ofthe
the
power
consequence
the
period
th
power
ofpower
a matrix
aconsequence
consequence
of of
the the
periodic
boun
er
of NaNthth
matrix
isaaismatrix
amatrix
periodi
5).
isis
5).The
Theeigenvalue
eigenvalue
equation
eigenvalue
equationequation
is
ue" "equation is
""

= + +

Gii
tch
m
hnh
Ising
1
chiu
where + and are the two eigenvalues
Thc vy, hm Z vi vt bc N ca ma trn l
trace
of
the
N
th
power
of
a
matrix
is
a
con
(11)
h qu ca iu kin bin tun hon
nvalues
of
P
with

.
The
fact
t
Eq.
(5).
The
eigenvalue
equation
is
+

Phng trnh tr ring

"
isthat
a consequence
bounda
Z ""is (J+B)
the of the periodic
"
J

dary

" e
det ""
condition
J
e

(JB)

"
2
"=
"

"
"
"Solving
2 this quadratic
J
equation
for

gives
" = 2e cosh(B) + 2 sinh(2J)
"
#
$

)=0

gives
$

(12) = e

cosh(B)

co

"
" = 2 2eJ cosh(B) + 2 sinh(2J
"

tion for
gives
e(JB)

Gii tch m hnh Ising 1 chiu

$
2J
adratic
equation
gives
B)

2e
sinh(2J)
Gii phngfortrnh
tr
2 ring ta c2J

osh(B)#

cosh$(B) 2e

= eJ cosh(B)

%
sinh(2J

cosh2 (B) 2e2J sinh(2J)

Khi B = 0 ta c

+2 cosh(J)
= 2 cosh(J)

=
sh(J) + = 2 sinh(J)
= 2 sinh(J)

h(J)

e general case with B %= 0. Notice that /+ 1 wher

=Khi
J =the
= 00.thNotice
du bng
ca
sau only
xy
ra:
B
0. In
limit
(Nbt
the
la
se
with
BB thermodynamic
%=
that
),
/

1
w
+
To see this, we use ( /+ ) < 1 and write the Helmholtz

tice
that /+limit
1(Nwhere
he
thermodynamic
), equali
only th
we use ( / ) < 1 and write the Helmho

general Gii
case with
0. Notice
/+ 1 wh
tch B
m%= hnh
Isingthat
1 chiu
=
0. In the
thermodynamic
only the
Trong
gii
hn ng lc limit
hc, (N
ch
c),
tr ring
see
this,
usequan.
( /Ta
< 1th
andvit
write
Helmholt
+ ) c
ln
hnwelin
li the
nng

lng t do nh sau:
F

N kB T

1
= lim
ln Z
N N

+
,N
1 N

= lim
ln + 1 +

N N
+

= ln + + lim
ln 1 +
N N
+
= ln +

,N

Gii
elmholtz

1

= ln + + lim
ln 1 +
N N
+
tch m hnh
Ising 1 chiu

free
energy
per
spin
is
= ln
+

F
kB T
ln
Z
=
k
T
ln

k T=
B
+
=N

ln Z = k N
T ln
N
#
#
%
$
$
= J k T ln cosh(B) + cosh (B) 2e
sinh(2J)
= J kB T ln cosh(B) +

oltz free energy per spin is

B

2J

Gii tch m hnh Ising 1 chiu

er spin is
T :

M
m =
N
1 ln Z
=
N B
1 F
=
N B
= !

sinh(B)
2

cosh (B) 2e2J sinh(2J)]

M hnh Ising trong 1D khng c chuyn pha (Tc=0)

Trong 2D v 3D, xy ra chuyn pha loi 2 ti nhit Tc

T < Tc: xy hin tng cm ng t t pht, h nm pha

st t (ferromagnetic phase)

T > Tc: pha thun t (paramagnetic phase)

H=0

T T c
C H
T

Tham kho: Yeomans JM, Statistical Mechanics of Phase Transition, Oxford University Press, 1992.
37

Vt l thng k cho h kh lng

Q(T ,V )= e

E ()

dU =T dS P dV

F =k B T ln Q
ln Q
U =

( )

F
S =
T

Ni nng

Entropy

( )

CV =

U
T

C V , P =T
Nhit dung ring

( )

F
P=
V

p sut

( )
S
T

nh lut 1

V ,P

T =

( )

1 V
V P

nn ng nhit
(isothermal compressibility)

38

Vt l thng k cho h t
Q T , H = e

dU =T dS + M dH

F =k B T ln Q

U =

S =

Ni nng

U
C H=
T

( )

( )

ln Q

F
T

M =

Entropy

Nhit dung ring

F
H

t ha

( )

S
C M , H =T
T

nh lut 1

M ,H

( )

T =

M
H

cm t ng nhit
(isothermal susceptibility)

39

Chuyn pha

Khi xut hin k d trong cc i lng nhit ng

Lin quan ti cc im 0 ca hm phn hoch gii
hn nhit ng
Thng lin quan ti thay i i xng ca h
(symmetry breaking)
Phn loi chuyn pha:

Chuyn pha loi 1: o hm bc nht ca nng lng

t do b gin on.

Chuyn pha loi 2: o hm bc nht ca nng lng

t do lin tc, o hm bc cao hn b gin on
hoc tin ti v cng.
40

L thuyt chuyn pha Landau

2

F = F 0+a 2 m +a 4 m

a 2>0

a 2<0

a 2=

NJz
(1 J z)
2

a 2=0

a 2<0
41

Hm tng quan spin-spin

r i , r j = s i si s j s j
( r i r j )= s i s j s
(r)r

r /

r=r i r j

di tng quan (correlation length)

Ti nhit Tc, di tng quan bng v cng:

(r)

1
r d 2+
42

Ti T=Tc tn ti cc cm spin mi kch c!!

di tng quan bng v cng.

43

Cc hin tng ti hn

Xy ra gn nhit ti hn Tc

Mang tnh ph qut (universality):

cc cht khc nhau c tnh cht nh nhau ti Tc, v d h

kh lng v h st t m t bi m hnh Ising

khng ph thuc vo c tnh vi m ca h

ph thuc mnh vo s chiu

Cc ch s ti hn (critical exponents):

t=(T T c )/T c

C H t

M (t )

nhit rt gn

T t

(r)

1
r d 2+

44

45

46

47

M hnh Ising 2 chiu

Onsager (1944) cho li gii gii tch chnh xc:

Nhit ti hn:

Cc ch s ti hn:

T c2.269
=0

=7 / 4

=1 /8

=1/ 4

=1

48

Chc cc em hon thnh bi tp nhm tt!