1-" 'l,,",\Ii..(,,",-\'\.0,,",Q..Q. tol~o,'\A.""'~ ~<O.I.A.'t \"'~o<E.b'\.c "))~~~t.~ ti \-le..

~""~cl~

o'VI. ,""' f~'1$i~ ,~&"-

v~\f\T~.t;~",~

, """",Q..~~Q.Q..C"'~~

y e s.;,. <...~Q~~. \"C'"C:. :)

APPLICATIONS OF THE THREE-DIMENSIONAL"~6"-MODEL TO STRUCTURAL PHASE TRANSITIONS

A
Department Memorial St. John's, of

Grundland

Mathematics of

and

Statistics 557

University Newfoundland,

Newfoundland Canada, AlC

J.

A.

Tuszynski

Memorial St. John's,

Department of Physics University of Newfoundland Newfoundland, Canada, AlB

3Xl

and

P.

W;ntern;tz

Centre Departement Universite Montreal,

de de

recherches mathematiques

mathematiques et statistique,

et

de Montreal, C.P. 1618, Quebec, Canada, H3C 3Jl

ABSTRACT A systematic nonlinear scalar In this investigation equation in the structural second symmetry phase has which and recently is first reduction transitions. solutions. solutions phonons leading as and an been equation order phase to The completed of motion transitions. obtain many the attempts we interinto for the a

Klein-Gordon order paper relevant parameter we apply for

method

results made pret phases, tures. comparison 1. in the

the

past

employed

one-dimensional exact centres, calculations

Here,

various domain We also with

three-dimensional walls, outline experiment. nucleation further

homogeneous defect to struc-

a direct

Structural
A structural structure

Phas.e Transitions
phase due to transition a small is distortion defined of as the a change lattice of the

crystal

which

leaves are

the

chemical

bonds based on

intact. the

Five interactions

main

classes responsible

of

transitions for them: and model is1)

distinguished

ferroelastic, those induced for

ferroelectric, by short-range a d-dimensional

Jahn-Teller, forces. crystal

charge-density-wave A typical lattice classical (1

Hamiltonian

~ d ~ 3)

H =
1=

N ~
1

p~/2M
1

+
.
1=

N ~
1

V
on

(u.)
1

+ ~
(:
1=

N L
.
1 J~l ..1

N L

2 C(u.-u.)
J

( 1)

where i-th off-site criticality expanded

N site,

is

the p. 1 potential. and in a =

number M du./dt 1

of

lattice is its

sites, momentum, potential both as orders

u. 1

is the is of

the last

displacement term is a

of harmonic

the

The to account

on-site for

strongly transitions

anharmonic it is

at

Landau2)

series

(2)

This regime

lattice when

Hamiltonian IA21/C regime when

has 1 (valid IA21/C case

2 basic e.g. 1 be

regimesl): for (valid mapped In the NaNO2' e.g. onto latter order form3)

the CINH4' for the

order-disorder KDP) and the

displacive SbSI). resulting graining ~(~,t) In

BaTiO3' Ising case

KNbO3' model

the in no

former dynamic

H can

behaviour. ui

a coarsefield

procedure and H has the

renders

a continuous

parameter

Landau-Ginzburg-Wilson

(3)

where

is

the

linear

dimension that

of the by a

the

system. approach to criticality mode (its of dis-

Experiments placive frequency systems w + is

indicate4) accompanied T + T

soft

vibrational

O as

nates these as an

the effects

s form

factor use H of

c 5(k,w). (3).

+ ).

Moreover, The The for models

a narrow put of

central 4) forward for

peak to

domi-

explain derived -H:

equation the

motion

~ is

Euler-Lagrange

equation

Lagrangian

density

L = p~t

17 .dL ~
which is a

+ -1- 2.!:- -~ = a 3t dl!>t 31!>

nonlinear Klein-Gordon equation (NLKGE)

(4)

5) = 0

(5)

where

O e:

a2 = 2 3x 0

e:

;)2

is

the

Laplace-Beltrami

operator,

2.

The In

Synmetry order to

Reduction solve exactly for

Method (5) partial

for we

NLKGE adopt an approach based on the

symmetry elaborated this ordinary tially of paper

reduction for

method relativistically

differential scalar case The when method a

equations equations14) PDE is used

(PDE's) In reduced to an

invariant only on the

we concentrate differential the following

equation four

(ODE). steps:

consists

essen-

(i) this

Find

the symmetry symbolic 't

' 15)

group
, ,

G "-of (5)

and its

Lie

algebra

L (usually

involves
cr1

computer
15 glven

programming).
by

In our case the

symmetry

er1on

= O :!J(~.<p(2)) = 0

(6)

where

pr(2)

X is

a second

prolongation .The and criterion to A2 0; coefficients dependent (6) (b) = a

of

the

vector T1~ and;

field are (~,<p) assumed only. cases: which to The

X = r)~(x,.fJ -X be functions general (a) 1jJ is solution

~ + 1jJ(X,<p)3 -<P of independent of the

variables in not In

results $ does in of (5). x~. invariant E(4),

2 distinct vanish both

identically that

equal

anywhere cases prove respect the that to

implies coefficients Minkowski Poincare special In to

$ = -~<P and n~ are linear

= A4 functions

We then with

in

and group case

Euclidean P'(3,1) when A2

spaces and = A4

(5)

is

Euclidean = a the this P(3,1) and = A4

group symmetry equation or

respectively. of (5) is much with by dilations) In groups of three(5)

In

the

group is

larger. respect

four-dimensional the similitude is denoted space conformal Find of all

space-time group by (i.e.

invariant

E(4)

extended

which

Sim(3,1) A2

Sim(4), the

respectively. symmetry

dimensional contain (ii) orbits This jugacy

when

= 0,

also

transformations. subalgebras 1 in L.C 1 the the action class. the of the For made of new L and space all of subgroups independent subalgebras invariance is a variant in this group of approach of (5) to use case the is find of of the NLKGE subalgebras we G.C 1 G having generic (x~). L into con-

codimension to

variables of

amounts classes

classifying under of the each and

appropriate of the

G and

choosing

a representative reduction the called subgroup symmetry method16)

This element

symmetry the souse of

structure variables. of

invariance this

group purpose

we make In and 12 our

classification have of (iii) find 63 Sim(4). Find the the first different

subgroups subalgebras

earlier17). Sim(3,1)

different

invariants integrals

of of

each the

subgroup system of

G. in the 1 first order

space PDE's:

(x~,<p),

i.e.

XaH(~,~) subalgebra solutions are The given function

O where L.C , written by the ~ of I. NLKGE the of L.

I So, here

and various

{XI'...

,Xk} subgroups ~(x) = and

is we

basis obtain

of

the

given

from in the of called

corresponding where p an and ODE. ~

form: the a

p(x)F(~(x)) F is subject if generic the it

symmetry ~ is

problem symmetry G.<G , into (5) generic

to is orbits an

variable having produces form

invariant codimension which for

assumed Substituting is always

subgroup ~ of the

of ODE for F

desired

(7)
Passing symmetry obtain and (iv) These the Find ODE.s systematically variables a systematic corresponding the solutions can be often can ODE's of through ~ and the all subgroups G.CG 1 equations symmetry we obtain for group F. of all Thus, the PDE we

corresponding of of (5). the

classification solutions of each

ODE and

apply

the or

Painleve at least

test. their In determine has

explicitly be the analyzed form

integrated using of i.e. (7) if it

singularity our if no case, they moving are for

structure the of critical the

well-known is the other possible general than

methods. to

Painleve points

type18), (no

solution poles). presentations published used In the persist and the

singularities provided reduction of

Professors of the general proceedings. exact

Olver method

and of Detailed of (5)

Winternitz symmetry

extensive in the articles method

in

these many of long kinetic which The A4

symmetry

description can be only relevance. H of (5) found the

solutions phase scales

elsewhere8). solutions Therefore, (3) by the its which

context over the

structural time

transitions of

appear in in the

we approximate long-time average operator except of

as P ..v

energy results symmetry

Hamiltonian CJ in e: resultant

replacing of the

with equation

Laplacian is E(3,O) a summary

are denoted

~. for A2=O

group gives

= O which
reduction

Sim(3,O).
results.

Table
The

1 provides

the
= d ~,

generators

"'
~ Q ...~
N -

O
0" '"' "' r-

Q + C"
9 ..

)C
'<

.., ~-, I

... ..,

I! >
V"I c: 3 3 Q# , '<

~o,. ~
)( , '<

~ +
0 -.. .,.. ~ ~
V"I '< Dl ~ Dl ~ n

~ I
~ 0. c: n .,.. 0 ~

~ .,.. , '<

;1~

, ... + , +
0" ~ + -

~
.., ""
-.. 0 ,
.,.. ~ ~ ,., .0 c: Q# .,.. ~. 0 ~ O"N + .,.. "'

~ "' c:

.., + .., "'

,."

0 -..
3 O .,.. 0 ~

z o 2 O

-< ,., VI

3.

Exact We have

Solutions found solutions :t (A~

and the

Their

Interpretation exact ~ : solutions: a (disordered phase) in the in +1, phase) and they or describe

following are either

(i) ~o

Constant :-.t{[-A4

-3A2A6)!]/3A6}~ stable homogeneous

(ordered phases exist ~2 :

thermodynamically (ii) Translationally variable arbitrary

system. [(3,0) hence and they of their can different vary

invariant is ~ = (~, in

solutions ~+~) space. where They

symmetry in an

direction

take

a number

forms: (a) algebraic solutions with 2 branch points (for O > 0):

(8)
or

(9)
where (b} E: = -1 algebraic and they describe (for D < 0} a pair are of are of given one phase by parallel by (8} out (9) plane with of defects. E: = +1 and they

bumps of

describe (c}

a plane

nucleation (for D < 0)

another

phase. and they

algebraic

kinks

given metastable

with

E: = +1

describe (d)

a surface kinks

separating (for

two D > 0)

phases. either by

hyperbolic

are

given

(10)
where = tl, or by (for arbitrary D)

(11)
and they describe phases. bumps (for arbitrary D) are either domain wall surfaces separating two neighbouring

equilibrium (e) hyperbolic

(12)
or
~ = t~3 cash ~l(~-~a

(13)
surfaces of metastable phases.
The forms

and

they

describe

nucleation

of

various ) elsewhere8. (f) by with trigonometrically replacing -tan2( are planes. doubly

the

parameters

used

(~., 1

a., 1

~.; 1

1 ~

~ 3)

can

be

found

periodic ) with is a cos( result

solutions ), sinh2( of and the

can

be

found -sin2( of sign

from ) and of

(11)

-(13) )

cosh( ). This always

) with change describe

tanh2( These located

D.

solutions defect (g)

singular

they

periodically

periodic

solutions

(elliptic

oscillations)

are

given

by

(14)
where z can be one of the
for

three

possible

forms:

Z = sn(v~
for

M(~-~

o ),

M-1)

M2 > 1, ), o be

2 M < 0 or ~,

Z = dn(~(~-~ v, A and with mode. at the tricritical M can nonlinear

parameters represent phonons (iii) following (a) singular is

Z = cn(y'~)(~-~ ), (1-M2)-,) 2 , 2 o (l-M ) ) for 0 < M < 1. The various 8) found elsewhere. These solutions dispersion relations. One of those

phonons a soft

Solutions fonns:

point

(A2

= A4

= 0)

are

of

the

algebraic

bumps

(15)
where tively. (b) nonsingular algebraic 1 2
xI

= 1,2,3

describe

2,1,O-dimensional

defect

structures,

respec-

bumps ~
x2 +

1/1

(2A6)-i

.2
+

2
x3

.,,2
+ C

1~

(16)

where phase. (c)

c ~ a

represent

spherical

nucleation

centers

of

an

ordered

quasi-periodic

oscillations

with

a damping

factor

! (17)
2cos[tnc(xi+x~+x~)!]

describe point (d)

a defect.

decaying

spherically-symmetric

disturbance

'surrounding

rational

hyperbolic

functions

with

damping

factor

( 18 )

describe (e) doubly

decaying periodic

disturbance solutions with

surrounding a damping

plane factor

defect.

( 19 )

where n = arc planar

w = ~, ta~ or (x2/xl) spherical

is

either or

sn,

dn

or

cn

and

n is They

either describe either defect.

n = ~ tn

(xi+x~+x~). which

damped

oscillations

surround

a line

4.

fhysical The exact

Applications solutions physical energies, the presented applications, partition in Sec. namely function, and the 3 can in the dielectric the be further calculations correlation constant utilized of function, due to

in

particular

individual various impurities. First, a of local all

thermodynamic

quantities

the

energy of the

of

constant

solutions potential solutions V

is on can that (,).

obtained Second, calculated

trivially the

as energy

minimum

effective

translationally-invariant (3), integral constant of an entry of 2 of the and Tab. ODE: 1 and

be

exactly From the

using first gration energy

the

fact

here,

= F.

arbitrary
Ij>( 0) )

~ ,2 = V (~) + H where H is an inteE; on o o from the fact that dE; = d,/$ we obtain that the E; solution is just A +H o o + A <!>2 + A <!>4 + A <!>6

E =

21ZrJ R.
f ~(O)

d<!> ~ (HO

A .~ + A2<!>

.A .~ + A4<!>

.A ,~,~ + A6<!> )

(20)

and

thus

it

only

depends

on

the

initial

value

~(O)

and

the

final

value

~{~)

and

on

the

energy

level

H". o

The

E of

{20)

is,

in

general,

combination kind19) lized evaluated evaluated Zbump All of but solutions.

of it

elliptic simplifies Then, path

integrals to the

of

the

first, independent

second of

and Ho

third for locabeen is Ekink)' now

a constant partition and

function the where = ! on dHo A2

which transfer Zkink exp[-8 and A4

has

usually

through as = exp{-8 the

integration Zbump and Zperiodic

matrix20) = exp{-8 Eperiodic{Ho)]. and A4 thus thus = be lead

Z = Zkink Ebump)

Zperiodic depend

energy forms of the

expressions Z in different

to

different on The using quantities + Fperiodic perlo ment. C the

regimes and reduced

of

A2

and

depending {T-Tc)/Tc.

order

of

transition Z from

temperature can all free

contribution the saddle can and be

to point

periodic

oscillations Consequently,

evaluated thermodynamic

method. from the provide Z,

other

found

e.g.

the

energy C = Ckink

F = Ekink + Cbump with +

+ Ebump

similarly can

specific a means of

heat direct

. d ..This lC

comparison

experi-

The C(x)

displacement-displacement can analogously

correlation be found as

function

= <$(~)$(o

(21)
where ~ is the maximum value of ~(x). The Fourier transform of C(x)

--

is

the

experimentally peak. The peak

probed itself,

structure however,

factor is As

S(9) due to

which

diplays or, the

a in

central our

impurities,

terminology, normal the of ~o as I~I field

singular coordinate ~ around satisfies Only (iiia),

solutions. q couples it. (5) The

shown the

earlier13) order

impurityls distorts vicinity ~ ~ its

with spatial

parameter of

~ and ~ in the

distribution to the boundary i.e. first one

a defect ~ ~. case

subject are

condition (iiib) in ~ -r-l Assuming this was and

2 solutions and since (iiic). it is

acceptable, the

special

We use simpler. on

preliminary assumed13) the find

calculation for second

Previously, a trial basis. as constant rC

order of the

transitions the optical optical

characteristic that the is change

length of

distortion

(-

E-v) to

we

dielectric

due

impurities

,
tl = Na
J rc

(~

2 -~O)d

-~

47!

Na

3 rc

2 (~O

+ ~}

(22)

C(2A6)

where It tions the was

is

a harmonic

interaction that of ~ of

coefficient ~E -rC for on is by an valid.

for

the second

normal order be

mode transistronger the

Q.

previously and thus the

estimated13) influence where scattering found as

2 16 = ~

impurities (22)

should Similarly,

at

tricritical of light is

point

intensity of impurities

caused

inhomogeneous

distribution

VQ

-<~

>

22 a

($0

+ ~)

(23)

C(2A6)

where a

<...>

is

a statistical constant and

average, it to second the latter that in finding the was be

V is assumed more

the that

scattering ~N}2> by

volume, = <N>/V. at it was

Q is

normalization the

Again, tricritical viously

intensity point than that by

appears for in stating

affected transitions I a of r~.

impurities since

the pre-

order case

found13} We conclude

method solutions

symmetry to are

reduction impor-

has

proved tant

to

be

very

useful

a physically underway.

nonlinear

equation.

Further

applications

~wledgements This Sciences President's University research and has been supported by Council Office of grants of from Canada the and Natural by a

Engineering grant awarded

Research by the

Research,

Memorial

of

Newfoundland.

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