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HAL Id: jpa-00212542

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Submitted on 1 Jan 1990

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Topology of the phase in aperiodic crystals

Maurice Kléman

To cite this version:

(2)

Topology

of

the

phase

in

aperiodic crystals

Maurice Kléman

Laboratoire de

Physique

des Solides

(*),

Bât. 510, Université de Paris-Sud, 91405

Orsay

Cedex,

France

(Received

2 March 1990,

accepted

in

final form

1 S June

1990)

Résumé. 2014 Les

degrés

de liberté relatifs à la

phase

des cristaux

apériodiques

sont loin d’être

compris.

Dans cet article, nous étudions en

grand

détail les

propriétés

géométriques

et

topologiques

de

l’espace représentatif

de la

phase

pour des

symétries quasicristallines

usuelles

(icosaédrique

et

pentagonale)

et pour les cas d = 3,

d~ =

1 et d = 4,

d~ =

2. On montre que

l’espace

de la

phase

a pour revêtement universel un cristal

d’espace

courbe de courbure

gaussienne négative ;

le groupe fondamental de

l’espace

de la

phase

est un sous-groupe du groupe

d’automorphismes

de ce cristal courbe. Nous le calculons dans

chaque

cas

envisagé.

Les résultats

ne

dépendent

en aucune manière du choix et de la « surface

atomique

»

(le motif) qui

décore la cellule de base du cristal

hypercubique

d’où le

quasicristal

est

engendré.

En

conséquence,

ils ne

dépendent

pas non

plus

du fait que les

phasons

sont continus ou discrets. Ces recherches constituent un

premier

pas nécessaire dans l’étude de la nature

géométrique

et

topologique

des déformations du type «

phason

». On discute en outre la nature de

l’homomorphisme

entre

l’espace

de la

phase

et le groupe

qui

classe les dislocations. Finalement nous

indiquons

sans entrer dans les détails que le groupe fondamental de

l’espace

de la

phase

classe les défauts

topologiques

du type

phason.

Abstract. 2014 The

phase degrees

of freedom of

aperiodic crystals (quasicrystals)

are far from

being

understood. In this paper we

study

in great detail the

geometrical

and

topological properties

of the

« phase

space » of

quasicrystals,

for usual

quasicrystalline symmetries (icosahedral

and

pentagonal cases)

and for the cases d = 3,

d~ = 1

and d = 4,

d~ =

2. It is shown that the universal

covering

of the

phase

space is a curved

crystal

of

negative

Gaussian curvature, whose group of

automorphisms

contains therefore the fundamental group of the

phase

space as a

subgroup.

This

fundamental group is calculated in each case. The results do not

depend

in any way on the choice

of the « atomic surface »

(the motif)

which decorates the

hypercubic

cell of the

high-dimensional

crystal

from which the

quasicrystal

is

generated.

As a consequence, it does not

depend

on the fact

whether the

phasons

are continuous or not. These

investigations

constitute a

prerequisite

for any

further

study

of the

topological

and

geometrical

nature of

phason

strains. Moreover, the

homomorphism

between the fundamental group of the

phase

space and the group which classifies the dislocations is discussed. It is indicated, as a

preliminary

result of a research in progress, that

the fundamental group of the

phase

space classifies the

topological

phasons.

Classification

Physics

Abstracts 61.42 - 61.70

(3)

1. Introduction.

The

crystallographic description

of an

aperiodic crystal (quasicrystal)

makes use of a

d-dimensional Euclidean

crystal

Zd

c

Ed (Ed :

d-dimensional Euclidean

space),

in which a

dl -dimensional

planar

cut

PII

is

performed.

This cut has some irrational orientation with

respect

to the lattice. A restricted set of vertices of

Zd

is

projected

on

Pli ; they

constitute the

quasicrystal

in

question. Pli

is indeed

thought

of as the

physical

space,

with dll

= 3 or

dl

= 2

according

to the case. The

hyperlattice

is a

hypercubic

lattice,

with d =

6,

dll

= 3

(resp. d

=

5,

dll

=

2)

for the icosahedral

crystal (resp.

the

pentagonal

crystal).

Pjj

is a

subspace

of

Ed which

is

globally

invariant under the icosahedral group, which is a

subgroup

of the

hyperoctahedral

group in d = 6

(resp.

the

pentagonal

group, which is a

subgroup

of the

hyperoctahedral

group in d =

5).

For more

detail,

see references

[1-3].

The

quasicrystal

which is obtained

by

the above process

depends

of course on the restricted

set of vertices of

Zd

which is selected. A most usual choice is to select the vertices which

belong

to a d-dimensional

strip parallel

to

Pli

and whose breadth spans a unit cell of the

high

dimensional

crystal

as in

figure

1. A more

general

construction

employs

the device of the

so-called « atomic surface » S. This is a

dl = d - d

dimensional manifold made of

equal pieces

(motifs)

attached to all the

equivalent

vertices of the

hyperlattice [4].

S is therefore invariant

by

the translations of the

hyperlattice

and has a

global icosahedral

symmetry

(resp.

pentagonal symmetry).

The

quasicrystal

is the set of the zero dimensional intersections of the

motifs and of

Pli.

Note that the two methods are

equivalent

if the motif is a copy of

Pi,

the

orthogonal complement

of

Pli

in

Ed

(Ed

=

pl,

x

P J.. ).

Fig.

1. - The case d = 2,

d.L

= 1 which illustrates the construction of the

strip

of selected vertices.

Whatever the method

used,

the structure of the

quasicrystal depends globally

on the exact

position

of

P)j,

which can be moved

parallel

to itself in

Ed.

The related

change

of structure will be referred to as a

global phase shift (GPS),

and is

easily analyzable

as a sum of

independent

localized

phase

shifts

(LPS),

also called

phasons,

when the

displacement

of

Pli

is small.

The

physical

nature

of phasons (an example

is

given

in

Fig.

2 for

the dp

= 2

case)

is far from

being

understood,

but it is

by

all means clear that

they play

an

important

role in the structural

(4)

Fig.

2. -

Localized

phase

shifts.

They

are

certainly

akin to the discommensurations of incommensurate structures and to

stacking

faults. It is also of fundamental interest to know whether the

phasons

are continuous or discontinuous. All models constructed up to now for

perfect quasicrystals figure

out the

phasons

as discontinuous

(as

in

Fig. 2),

which means that the atoms of the

quasicrystal

may suffer some

jump

when

Pp

is

continuously

moved in

Ed.

But Levitov has

recently

shown

[9]

that,

with certain choices of

S,

the atoms move

continuously

when

Pp

is moved.

GPSs have

recently

received some consideration in a seminal paper of Frenkel et al.

[10],

in

which these authors consider the effect of a motion of

Pi along

a circuit in

P..L

which

brings

it

back to the same

position ; they

conclude that there is some

indeterminacy

on the

position

of

the final vertices. This

indeterminacy

is,

according

to

them,

related to the

multiple,

topologically non-equivalent,

ways of

performing

such

circuits,

and takes its

origin

in the

irrationality

of the cut, i.e. in the

non-crystallographic

symmetry

of the

aperiodic crystal.

The

topological

nature of the

phase

can indeed be understood

through

the

study

of

loops

and

paths

in

P..L’

This is

certainly

a first

approach

to the

physical

nature of

phasons.

The intersection of

Pp

and

P..L

is

generically

a

point

which we note

A..L’

Reciprocally,

a

point

A..L

in

P..L

defines a

physical

space

Pp

and the

quasicrystal

it

carries,

whatever the method of

construction which is used. It is therefore of the utmost interest to consider the

topology

of the

subspace

U of

P..L

which

contains all the

inequivalent

A..L

s. This

subspace

is

clearly

the

perpendicular

projection

on

P..L

of the unit cell of the

hyperlattice

in

Ed ;

it is a

(5)

quasicrystals

which have the same

phase

but differ

by

some

global

translation. We shall

consider,

in a first

step,

that two q.-c.s which differ

by

a

global

translation are different. All the

A 1

s which lead to q.-c.s

differing only by

a

global

translation form a dense but discrete

subset of measure zero in TR or RI.

As a

preliminary

step

to the

understanding

of

phasons,

we

investigate

in this paper the

topological

nature of the closed circuits in

P.i.

We are also able to

classify

them

(as

elements of a certain group of

homotopy)

and conclude as Frenkel et al.

[10]

to their multivaluedness. However we do not think that this multivaluedness

implies

a non-deterministic nature of the

quasicrystalline

structure.

Finally

we stress the fact that the

topology

of the

loops

in

question

does not

depend

on the

precise

choice of

S,

i.e. on the

properties

of

continuity

of the

phasons.

In a

forthcoming

paper, we shall use the

present

results to

investigate

the nature of defects in

quasicrystals,

especially phasons.

Our final discussion deals in an intuitive manner with this

topic.

The

present

paper is in a sense more

especially

devoted to the

geometrical properties

of

P.i

« tiled » with TRs or RIs. A

preliminary

version of some of our results

[11]

was

published

in 1988.

2.

Topology

of

phase

shifts ;

nature of the

problem.

The

geometry

of the

orthogonal projection

U of the unit cell C of the

hypercrystal (living

in

Ed)

onto

P.i

has been described several times

[10].

U

(which

is a TR or a RI in the

physical

examples

we shall

consider;

we discuss also some other

examples)

is.made of the

«

silhouetting »

faces of the unit cell in

Ed,

i.e. those which are

tangent

to

a dll

-dimensional

« ray »

parallel

to the

general

direction

Pli.

Some of the vertices of C fall therefore inside U. Consider now a

particular

C,

the

corresponding

U,

and the set of

projections

of all the other Cs onto

P.i.

The vertices V of the

hypercrystal project along

a dense

(non-compact)

set of

points V.i

of

P1. Any

vertex V is

always

in

silhouetting position

for some of the unit cells

which are incident to it. Therefore the set of all Us is also dense in

P.i.

.

Let us

hang

in each cell

Ci

of the

hypercubic

lattice,

after the manner of Frenkel et al.

[10],

a

d.i

dimensional manifold o-i, which

projects

one-to-one on

Ui ;

the set of all these

equal

« motifs » builds a sort of

special

atomic surface

1:a,

(since

the intersections of

1:a

with

Pj

are

points Ai)

which can be made

locally

continuous over all the cells

(for

an

illustration,

see Ref.

[10]). Since Ui

is

homotopically

equivalent

to

Di, 1:a

can be considered as an

unfolding

of

P.i

tiled with Us.

Any

closed

path (any loop)

in

P.i

is

homotopic

to the null

path

in

P.i’

but its

images (its

lifts)

in

1:a,

which are many, have a richer

topology.

When

traversing

the set of

points

A.i

of a

loop

in

P.i’

it is

enough

to know to which

Ui

A.i

belongs

to

get

an

unambiguous

image

of the

loop

in

1:a.

Furthermore,

because of the

irrationality,

any two

points

Ai,

Ay

belonging

to any two different cells

Ci,

Cj

project

on

points

Aii,

Ajj

in

P.i

which are carried

unambiguously by

two different

Ui,

Uil

even if

A.i i =

A .ij.

1:a

is therefore some

covering

of the

Ui

s

(in

the mathematical sense of this term ; see

Massey

[12])

in which

loops

traced in

P.i

are covered either

by loops,

or even

by

open

paths (j oining

an intersection of a

Pli

with

1:a

to another

intersection).

There is a

particular covering

of the

Ui

s, the so-called universal

covering,

in which all the

loops

in

1:a

are even open

paths.

This

paper will reach the

topology

of

loops

and

paths

on 1:a

through

the

study

of the fundamental

geometrical

and

topological properties

of these

coverings.

It is remarkable that this

topology

does not

depend

on the

precise shape

of the motif from which

1:a

is

built,

but

only

on the Us

and on their relations of

incidence,

which are the

projections

in

Pi

of the relations of

(6)

3. Primitive icosahedral

crystal ;

d =

6, dh _ 3.

3.1 THE TRIACONTAHEDRON TR AND ITS LAWS OF INCIDENCE IN

P.L.

The unit cell of a

primitive hypercubic

lattice

projects

on

P.L

(d.L = 3)

along

a triacontahedron

TR,

i.e. a

polyhedron

with 32

vertices,

30

equal

rhombic

faces,

and 60

edges (Fig. 3a).

The faces are the

projections

of the «

silhouetting »

2-faces of the

hypercube [10].

Two

opposite

and

parallel

faces are related

by

a

vector yi

(i

=

1, 2,

...,

15 )

in the

hypercubic

lattice ;

yi is also the vector

which

joins

the centers of two

adjacent hypercubes.

The yl

s

project

on

P.L along

vectors

’Y.L s which

join

2

opposite

and

parallel

rhombuses on a TR

(Fig. 3b),

as well as the centers of 2

adjacent

TRs. The TR is invariant under the icosahedral group

Y,

and in

particular

has a

center of

symmetry.

Let us

study

in some more details the

geometry

of a TR. A TR is divided into 6

equivalent

zones, made of

equal

rhombuses

(with

an

angle

Cf) =

63.4349, tg

cp =

2)

with one

edge

direction in common. There are 10 rhombuses in each zone. One

recognizes

that in

figure

3b.

5 of these 6 zones are

generated

by

the 5 rhombuses

which join

at the central

point

I ;

the 6th

one is the waist made of the rhombuses which are second

neighbors

to I.

Vertices are of two kinds :

V3

vertices have a 3-fold

symmetry

axis

joining

them to the

center of the TR

(there

are 20

V 3

s

meeting

at rhombus

angles

ç5 = 7r -

rp) ; V 5

vertices have

a 5-fold

symmetry

axis

(there

are 12

V 5

s, with rhombus

angles Cf)).

Each

edge

carries a

V3

at one

extremity,

and a

V 5

at the other.

Let us consider the 6 directions in

P.L

which are the

projections

of the 6 cubic

edges

in

E6 ;

their

(unnormalized)

components,

in a suitable coordinate frame

simply

related to the

icosahedron,

are

(Fig. 3c)

Fig.

3.

- a)

A bird’s eye view of a triacontahedron TR ;

b)

its

Schlegel diagram

with faces identified

by

the symmetry translations of the parent

hypercube ; c)

definition of the vectors a, b, c, d, e and f.

In the

Schlegel diagram

of

figure

3b,

the direction f

points

upwards,

and is normal to the

plane

of the

drawing

at I. It is also the common

edge

direction of the 6th zone alluded to

above.

Since there are 6 directions at each vertex

A.l.

projected

from a vertex A in

Ed,

each vertex is also Z = 12 coordinated in

P.l.’

. It is then easy to show that each

edge

in

P.l.

carries 10 faces

belonging

to 10 different TRs. For

example

the

edge along

the f direction in

I,

which is a

particular

A -L’

carries the faces

(a, f ), ..., (e, f ) (which

are not

represented

in

(7)

(a, f)

is cp ; therefore 1 is a

V3

for the TRs to which these 5 faces

belong.

It is easy to see that

there are 5 such

TRs,

each of them

carrying

the 1 vertex and 3 faces which are

(a,

f), (c, f)

and

(a, c )

for one of

them,

the other

being

obtained

by permutation.

Note that

these 5 TRs

overlap

around the

edge

If,

and that

they

close after a 4 7r rotation about this axis. Therefore the dihedral

angle

of a TR

along

an

edge

is 4

7r /5

in

P1..

The

angle

in 1 of the 5 rhombuses of

type

(-

a,

f )

is ’P ; 1 is therefore a

VS

for the TRs to

which these faces

belong.

There are 5 such

TRs,

and each of them shares a face with the TR which is defined

by

the set of

edges t

=

(-

a, -

b, -

c, -

d, -

e )

in I. For

example

the TR

which has with t the common face

(-

a, -

b )

is defined

by

the sequence of

edges

11

=

(-

a, -

b, f,

-

e,

c)

marging

in I.

Similarly

t2 =

(-

b, -

c,

f,

- a, +

d),

t3

=

(-

c, - d,

f,

-

b, e),

etc... The 5 TRs tl, t2,

t3,

t4,

t5

have common faces. For

example

t, and

t3

share the

face

(- b, + f ).

The natural order of TRs about f is tl, t3,

ts, t2, t4.

These 5 TRs close after a 4 TT rotation about

f,

since the dihedral

angle

of each of

them is 4

7r /5.

It is a remarkable result that the N = 32 TRs

(see

[10])

which meet at a vertex

Ai

divide

naturally

into two sets, those of the

VS

type,

which are in contact 2

by

2 and close a

4 7r solid

angle

around

Al.’

and those of the

V3

type,

which

obey

the same

property.

In both cases we have 5 TRs about an

edge.

It is

possible by

combinatorial

analysis

to show that there

are in fact 20

V3

s and 12

VS

s

meeting

at each vertex. To

summarize,

the set of all TRs

projected

from the Cs divide into two

independent

equal

sets, each of them such

that

a)

there

are 20 TRs at each

V3

and 12 TRs at each

V5 ; b)

any vertex is either a

V3

or a

V5 ; c)

there are 5 TRs about each

edge. Finally,

the two

independent

sets are so related that

each

V3

vertex of one set is a

VS

of the other set, and vice versa.

3.2

H6 ,

THE UNIVERSAL COVERING OF TR. - Let us now unfold the TRs of one of the two

equal

sets discussed above in such a way that the

overlaps disappear,

without anyway

creating

any

void,

and

letting

subsist the relations of incidence between them. In so

doing,

any

closet

path

in

Pl

is covered

by

an open

path,

so that we obtain the universal

covering

of TR. It is a 3-dimensional

crystal

H6

whose unit cell is a deformed TR

(but

still invariant under the same

group

Y).

This

« crystal » (it

is a

crystal

in the sense that the deformed TR tiles

Hl

without

overlappings

or

vacancies)

lives in a space of

negative

Gaussian curvature, as we

shall see.

The identification of the 2-faces of the TRs 2

by

2

yield

the group

H6

of translations of

H6 ,

, which has 15

generators

A ij

(i, j

=

1, 2,..., 6 ;

see

Fig. 3b),

where i

and j

number the

two zones to-which the face

(ij ) belongs.

By definition,

Aij

sends the face

(ij )

on the

opposite

face

U i),

in the same way as the

corresponding

translation

operator

’Y 1. k does in

Pi,

or yk in

Ed.

We shall therefore also use the notation

’Yk = Aij.

By

definition

Aji

=

Ai} 1.

The

A ij’s

obey

12 relations

rk (A jj)

=

1,

k =

l, 2, ...,12 ;

each of them is obtained

by rotating

a TR around some of its

edges by

an

angle

of 4 7r which scans the 5

possible

positions

of the TR about this

edge.

We

repeat

this

operation

for each of the 12 different and

(8)

Note that in these formulas the

operators

act to the

right :

in rl, for

example,

A 12

acts

first,

then

A 13,

A 16,1 etc... The same convention will be used below all

throughout.

The group of translations

Hb

is

finally

defined

by

its

generators

and relations

and is an infinite group, since the number of

relations,

which is

12,

is smaller than the number

of generators,

which is 15. The

crystal

H 6

is therefore

infinite,

but it is not

euclidean,

since the translations are not commutative. It is

clearly

of

negative

curvature, which can also be seen in the fact that the number of TR cells about each

edge,

which is

5,

is

larger

than what could be accommodated in euclidean space, where 2.5 cells fill an

angle

of 2 Ir.

However

H 6

is not a

manifold ;

the

neighborhood

of the

V 5

vertices is not a

3-ball,

but a

torus of genus 4. The vertex

figure

of such vertices in

H6

is indeed made of F = 12

pentagons,

which are the

planar

sections of the 12 TRs at

V 5 ;

the number of

edges

is E = 12 x

5

x 1 =

30,

and the number of vertices is

V = 12 x 5 x 12,

since each vertex of the

2 5

vertex

figure belongs

to 5 TRs. Therefore the Euler characteristic is

and

not y =

2

(characteristic

of a

sphere),

as it should be for a Riemannian manifold. The same

type

of calculation

yields X (V3)

= 2.

H 6 -L

is a

crystal

in a space of

negative

curvature,

with

singular points

at each other vertex. This

intriguing pathology

does not

play probably

any

important

role,

but it was of interest to mention it.

Note that

H6 is

by

definition the fundamental group of the triacontahedron with faces identified

by

the "Y J.. k s

Therefore this group is related to the group

of loops

on

1:a.

It is in fact a

lârger

group ; some of

its elements

represent

indeed

paths

in

1:a

which

join

a

point

M on a

quasi-crystal

Q

to another

point

M’ on

another,

equivalent, quasi-crystal

Q’,

obtained from the first

by

a

global

hyperlattice

translation which

brings

Q

on

Q’

and M on M’. The

corresponding path

in

1:a

projects

on

P 1- along

a

path

which

joins M 1-

to

M i .

3.3 CLASSES OF LOOPS ON

1:a.

In order to select the elements of

H6

which

represent

the classes of

loops

on

1:a,

we

employ a

method

inspired by

the

theory

of

coverings

of

graphs

and

2-complexes,

which we

developed

in a recent

publication [14]. Although

it is not the

only

way

to reach the results we are

going

to

present,

it has the

advantage

to

give

a

geometrical

meaning

to the

projection

of the

hyperlattice

in

P 1- .

Instead of

focusing

our attention on

Ht ,

, which is a

crystal,

let us consider its order

parameter

space, i.e. the space

B6

whose first

homotopy

group is

precisely

H6.

As indicated

above,

TR with faces identified could be used as such a

B6,

but there is a much

simpler

choice.

Let us consider a

bouquet

of 15 oriented circles

Aij’

all attached to a common

point

P,

with 12 disks attached to them such

that, along

the

perimeter

of any of these

disks,

one traverses

the circles

Aiy

in the order

given

by

one of the

relations ri

= 0

(Eq. (2)).

It is clear that any

loop

on such a

B6

is an element of the group

H6,

and that the group

H6

is

entirely

and

non-trivially

represented

by

the

loops

on

B6.

B6

is called a

2-complex

and is a 2-dimensional

(9)

group,

by

definition,

is

trivial ;

furthermore

B6

is such that the

vicinity

of any of its vertices is

homeomorphic

to the

vicinity

of

P,

i.e.

showing

up 30 oriented

edges

Aij

traversing

P,

with disks attached in the same way. All the

loops

r of

B6

become open

paths

f

in

B6.

The terminal

points Pi

and

Pj

of such

paths join equivalent points

on

B6

and the

ts

are classified

by

the elements of

H6.

Therefore

B6

shows up the same

symmetries

as

H6,

and can in fact be

easily

embedded in

it ;

it is constructed of the

edges

of the

reciprocal

lattice

(with

nodes for

example

at the centers of the

TRs,

edges joining

centers of

adjacent

TRs)

and disks

suitably

attached. In that sense, there is no difference between

B6

and

H 6 -L ;

B6

is in

fact,

so to

speak,

the

Cayley 2-complex

of the group of translations

H6 of H 6 -L

.

The

topological properties

of

loops

on 1:a

are more

easily

discussed when

considering

2-complexes

(B6,

B6)

rather than

H 6 1

itself and a TR with faces identified. In

fact,

the set of

edges y1

s, which can be used as

elementary

segments

along

which the

loops

in

1:a

can be

traced,

constitute a

covering

graph

of the

graph

of

edges

in

B6,

and it suffices to

attach suitable disks to

the ’Yi

s to

get

a

covering 2-complex

of

B6,

which we note hereafter

K6. Similarly,

È6

is also the universal

covering

of

K6,

which indeed

stays

midway

between

B6

and

B6. The -yi

s are commutative

operators,

and

K’6

is an abelian cover of

B6.

According

to

covering theory [12],

the fundamental group

irl(iff)

of any cover

6

of a manifold

(graph, 2-complex, etc...) 6

is a

subgroup

of

7r,(19).

If, furthermore,

lrl(ià)

is an invariant

subgroup

of

7Ti(S),

then the

quotient

group H =

7TI(g)/1TI(g)

is a

group of

automorphisms

of

6.

This

property

is

clearly

fulfilled in the

example

above,

with 19 =

B6,

S

=

B6 ;

we have indeed

11’1 (B6)

=

1,

and

Hf =

7T

1 (B6),

the group of translations of

B6 (easily

embedded in

H 6

Consider now the commutator

subgroup K15

of

lrl(1%6);

it is

generated by

the elements

Cij

= yi

yy

yl

1 y i

and the related

2-complex

has the group of

symmetry

H =

H6/Kls,

whose

presentation

is

This group is

isomorphic

to the free abelian group with 10

generators

Zlo,

but is not the group of

automorphisms

of

Ia,

(which

is

undoubtedly

Z6).

It is indeed

possible

to show that there

are some

supplementary

relations between

the yl

s ;

they

can be deduced from the

explicit

expressions

of

the yl

s which are

given

in Frenkel et al.

[10].

Using

their

notations,

we find 4

independent supplementary

relations

(1)

(10)

from which we obtain

by

permutation

24 relations between

the y

i s, of the form :

but we need

only

4 of

them,

sl, s2, S3, s4, say, to construct the groups

Ha

and

ir 1 (£,,)

which follow

(this

is evident in the case of the abelian group

Ha ;

the normal

subgroup

of

equation (8)

contains all the 24 relations

by conjugation

and

multiplication

of si

(i

=

1, 2, 3,

4 ) by

suitable commutations

cij).

The abelian group

is therefore a group of

automorphisms

of

.!a,

and the

corresponding 2-complex

is made of the

graph

of

the yl

s with suitable

rj-disks

attached,

or of the

graph

of the ’Y 1- i S in

Pi ,

with the same

r,-disks

attached. The fundamental group

(the

group of the

loops)

of

.!a

is therefore the invariant

subgroup

of

Hf =

’TT 1 (B6) generated by

the commutators

Ckt and the elements Sm :

4.

Pentagonal

symmetry.

The penrose

tiling.

4.1 THE RHOMBIC ICOSAHEDRON RI AND ITS LAWS OF INCIDENCE IN

P ..L .

The

silhouetting

projection

RI

(Fig. 4a)

of the 5-cube onto

P..L’ along

the

Pli

directions,

has 40

edges

of

equal

length,

20 rhombic faces which fall into two

types

RI

(tg cp

=

T - 2,

’P =

57.36)

and R2

(tg f/J =

r2 1 tb =

78.12)

and 22 vertices which fall into three

types,

V5, 14

and

13.

There are :

a)

2 vertices

V5,

with five-fold

symmetry,

diametrically opposed

on

RI ;

the 5

merging

rhombuses are of the RI

type ;

b)

10 vertices

14,

with 4

angles ’P, f/J,

7r -

f/J, f/J

meeting

in this

order at each vertex, and

c)

10 vertices

I3,

with 3

angles

’TT’ - ’P, ir -

f/J,

’TT’ - - ’P

meeting

in this

order at each vertex. The group of

symmetry

of RI is

D5

h.

It is known from Frenkel et al.

[10]

that 22 RIs meet at any vertex

A 1

in

P..L.

All the vertices in

Pi

are

equivalent

from the

point

of view of the set of

merging

RIs. These RIs meet face

by

face but

overlap

in

P..L.

Each face can be constructed on 2 of the directions

(out

of

10)

±

a j

(j =

0, 1,

...,

4 )

which are the

projections

of the base vectors of the

hypercube

onto

P ..L.

The 3

components

of the ai s are, in some coordinates frame in

P..L

and

project along

the 5 directions of a

regular

pentagon

on any

plane perpendicular

to the direction

{0,

0,

1 },

which is the 5-fold direction of the RI.

We notice that a .. a . 1 -

T - 1

- cos

(

r -

),

a

.. a . + 2 =

T

cos p .

We notice that

8j . ay

+ 1

= =

cos

(7T - t/J ),

8 j . 8 j +

2 = -3 =

cos cp. °

The

counting

of the faces is then a

question

of combinatorics. There are 40 faces :

2013 10 RIs meet in

A 1

with

angles

cp; these are the faces

(ay, 8j+2)

and

(- 8j, -

8j+2).

Together they

define 2 RIs

meeting

at a

V 5’

with no face in common.

2013 10 R2s meet in

(11)

with

angles

with

angles

in

A 1

.

Each vertex

A 1

is

clearly

a

V 5

vertex for only two

Rls,

which are built from the first set of Rls.

Fig.

4. -

The rhombic icosahedron RI.

a)

a bird’s eye view ;

b)

its

Schlegel diagram.

The Rls of the second set can be

coupled

two

by

two in

adjacent

rhombuses,

say

{ ( - a 1, a 3 ), (a3, - ao)}

and form 10 I3s with a R2

belonging

to the first set of

R2s,

say

(-

ah -

a3).

There are therefore 10 I3s.

Finally, combining

2 R2s of the second set of R2s with 1 R2 of the first set of R2s and 1 RI of the first set of

R 1 s,

one obtain 10 I4s.

There are

therefore,

as

expected,

22 RIs per vertex, each vertex is 10 times a

14,

10 times a

13,

and twice a

V 5.

Finally,

there are 8 faces

meeting along

each

edge,

since each

aj

builds a face with any of the

other ±

ay s.

4.2 THE UNIVERSAL COVER

H 5

OF A RI. - We

reproduce

in

figure

4b,

the

Schlegel diagram

of the RI with faces identified

by

the same translations which

bring

a 2-face of the

hypercube

on an

opposite

2-face. Each face

belongs

to two zones i

and j (1 -- i, j -- 5 ),

and is labelled

Bii* Bij

is also the

operator

which

brings

the face

(i,j )

onto the

opposite

face

(j, i ).

Then

Bij

1 =

Bji.

We affect a

symbol

Bij

or

Bji

to a face

by considering

the direction of

the vector

product

i

1B j (i j)

of the unit vectors carried

by

the arrows which orient the

edges

(12)

where each relation realizes a rotation about an

edge j =

1, 2, 3, 4, 5 ;

8

operators,

i.e. 8 Rls are met

during

this

rotation ;

all the

edges

of a

zone j

are made

equivalent

in the process-

(2).

The group of translations

Ht

of the

crystal

Hi

which realizes the universal cover of RI has the

following

presentation

Again,

since the number of relations

(which

is

5)

is smaller than the number of generators

(which

is

10),

the group is infinite. However the 3-dimensional space which carries

Ht

is not an

hyperbolic

space, but a

variety

with

singular points,

since it can be

proved,

in the same way as above for

H6 ,

that the vertex

figure

of a vertex

(all

the vertices are

equivalent)

is

not a

2-sphere,

but a torus with 5 holes. Its Euler characteristic is

indeed X = -

8,

since we

have

4.3 SPECIALIZING TO THE CLASS OF ISOMORPHISM y = 0. In the de

Bruijn’s

construction

of a Penrose

tiling [ 15],

the relevant domain in

P-L of inequivalent points

A -L

is not the full

RI,

but

only

a set of 4

planar pentagonal

intersections

Pi,

P2, P3,

P4

of RI with

2-planes

perpendicular

to the 5-fold axis. These

planes

are indicated in

figure

5,

by

their intersections

with the RI. The

corresponding tilings

are said to

belong

to the « class of

isomorphism

y = 0». The

pentagons

belonging

to two

adjacent

RIs are themselves in contact

along

these intersections. Note that two

edges

like

af3

and

a’ /3’

in

figure

5,

which

belong

to two

different

pentagons

of the

RI,

are

equivalent

under the translation

B12.

B12 brings

in fact one

P3 belonging

to the RI under consideration into an

adjacent

RI ;

we note

bl2

the restriction of the

operation

BI2

to a translation

acting

on a

pentagon ;

repeating systematically operations

of that

type

with all the

bij

s, it is

possible

to construct the covers of the 4

pentagons,

which are

undoubtedly

4

hyperbolic

crystals {5,10}

sitting

in 4

hyperbolic planes

(3)

(there

are

Fig.

5. - Domain of

inequivalent

A 1.

s for the class of

isomorphism

y = 0 ;

Schlegel diagram.

The

edges

of the 2 pentagons

Pl

and

P4 (resp. P2

and

P3)

are

equivalent

under the elements of the group of

hyperbolic

translations

(b13’

b14, b24, b2s, b3s ; u

=

1)

(resp.

(bl2,

b23, b34, b4s, bsl ; v

=

1)).

(2)

The identifications between our

Bij

s and the ’Yt s of Frenkel et al.

[10]

are as follows :

(13)

10

pentagons

at each

vertex).

Each cell

of H 5

is foliated

with

4 {5, 10}

s, and the set of all its cells is foliated with an infinite ensemble of

similar (5, 10}

s, which we note

Hi

(y

=

0).

Consider the

4 (5, 10}

s

belonging

to a

given

RI.

They

divide into two

types ;

some

translations

bij

bring

Pi

along

a

pentagon

of the

hyperbolic plane

which

prolongs

P4,

while some others

bring P2 along

the

hyperbolic plane prolonging P3,

but nô

opération

brings Pl

or

P4,

along

the

hyperbolic plane prolonging P3

or

P2.

A translation which

brings

Pl

into a

pentagon

adjacent

to

P4 brings P2

and

P3

into

pentagons

belonging

to other

hyperbolic planes.

It is easy to

figure

out

them,

how the

bij

s

divide,

and to calculate the

relationships

which link

by

a natural extension of Maskit’s

procedure

to the

complex

«

polygon »

made of the 4 faces

Pi, P2, P3, P4,

with

edges

and vertices

suitably

identified. One finds in fact two relations between the

operators

blJ,

specifically

The

meaning

of u - 1 is

that,

by applying b 35

to

Pl,

say, then

b - 13

to P4 plus

the

image

b35(PI)

to which it is now

glued,

then

b 141,

etc..., one finds the 10

pentagons

which close space

about the vertex from which we have started the

procedure (here a ).

Note that the unit cell

(the

fundamental

domain)

of a {5, 10}

is made of two

pentagons.

It is easy to

verify

that the Euler characteristic of the fundamental domain

is X - -

2,

as it should be for a

{5, 10 },

since V = 1

(all

the vertices of the two

pentagons

Pl

and

P4 identify

in the

process),

E = 5

(the

10

edges identify by pairs)

and F = 2

(two

pentagons).

The relation v - 1 refers to

P2

and

P3.

We can also

interpret

the

operators

u and v as the

generators

of the invariant

subgroup

of H 5

which leave the

hyperbolic

2-dimensional

crystals

invariant under the 10-fold

rotations about the

edges

of the Rls.

Finally,

the group of

symmetry

of the

hyperbolic

foliation

H 2 -L

(y =0)

is the

quotient

group of

Ht

where the

bij

s in

equation (12)

have been

replaced by

Biy

s.

4.4 SPECIALIZING TO THE CLASSES OF ISOMORPHISM ’Y =1= 0. - Pavlovitch and Kléman

[17]

have shown that for the

generalized

Penrose

tiling

the domain

of unequivalent A 1.

s is made

of 5

planar

sections of the

RI,

2

pentagons

and 3

decagons (Fig. 6).

The

edges

of these

polygons identify

under the translations

bij

s. As

above,

we can build the universal cover of

(14)

this

domain,

using

Maskit’s

procedure,

and calculate its group of translations. We find the

same relations than for

H -L 5

(Eq. (10)),

and

consequently

the same group of translations :

In a sense, this is not a

surprise,

because the foliation

Hi

(’Y #= 0)

is embedded

generically

in

H5 .

This was not so for

H 2

(y =

0).

Each foil of

H 2

(’Y #= 0 )

is a

tiling

of

decagons (6

at each vertex, as it can be

shown)

and

pentagons

(2

at each

vertex),

the sum of

polygons being

8

(there

are 8 RIs

meeting along

an

edge).

The Euler characteristic of the fundamental domain

(which

is made of 2

pentagons

and 3

decagons) is y = -

10,

since the set of the 5

polygonal

sections of the

RI,

with

edges

and vertices

suitably

identified,

contains = 5

independent

vertices, F

= 5

faces,

and E = 20

independent edges.

Its genus

is g

=

6,

i.e. it is also a torus with 6 holes.

4.5 TOPOLOGY OF THE PHASE.

- ,¡’a

is a 3-dimensional surface. If

Pjj

is moved at

’Y =

constant, i.e.

conserving

the class of

isomorphism,

then any vertex A

belonging

to

Pil

moves in a 2-dimensional cut of

$a,

belonging

to a foliation which we note

,’a ( ’Y).

The fundamental group

of any

foil in

£a ( Y )

is related to the fundamental group

of any

foil in

Hi (’Y).

We have discussed elsewhere

[18]

in some details the

symmetries

and fundamental groups of 2-dimensional

hyperbolic crystals

« with manifold » : the group of

translations

depends only

on the genus g of the

crystal,

and has the

following

standard

representation

where the

Ai

s form a set of

2 g geherators.

In this

representation,

the unit cell

(the

fundamental

domain)

is a

regular

4

g-polygon,

and any

generator

Ai brings

an

edge

of this

unit cell to the

opposite edge.

But

equation (15)

is

only

one

possible representation

of the

fixed

point

free group, which acts on the fundamental domain of the

hyperbolic tiling of genus

g ; we have seen above that the natural fundamental domains which are of interest in our case are not

regular polygons.

It is therefore useful to look for

representations

whose

generators

are more

directly

related to the natural fundamental domains.

We consider

only

the case y =

0,

for

simplicity.

The two foils of the atomic

surface.

1:a(Y

= 0 ;

Pi, P4)

and

X ,(Y = 0;

P2, P3)

are

différent,

and

they

are the

images

in

ES

of

hyperbolic

surfaces of different curvatures

(related by

inflation

symmetry),

but tiled the

same way,

along

a {5, 10},

the domain of

acceptance

in each foil

containing

2 pentagons

(which

build a fundamental domain of the

tiling).

These two

pentagons

can be

replaced by

the

fundamental domain of the dual

tiling ( 10, 5},

a

decagon

which can be shown to have the

same area than the

2 pentagons.

Therefore this

decagon

is an

equally

valid

acceptance

domain. The

edges

of the

pentagons

are the translations which

generate

thé {10, 5}

and it is of interest to use them as new

generators

(rather

than the

bij

s)

for the

hyperbolic

group. In

fact,

we define the

following

generators

(for

the case

P2, P4)

The

equation

u = 1

(Eq. (12))

reads now :

(15)

must be found. We obtain it

by introducing

first another set of

(pentagonal)

generators

which

obey

the

(clearly evident)

relation :

Express

now the ai s in function of

the ai

s. We have

by

définition

Fig.

7.

- {10,5}

and related generators

(the

denomination of the generators is at variance with the text, but the reader will

easily

make the relevant

identifications).

According

to

equation (19),

we have therefore

Since,

for

example,

a 5 =

a3 a5

according

to

(20),

we

have,

after

(21) :

Hence the second relation between the ai s

It is easy to convince oneself that the ai s act in the

hyperbolic plane,

and are

along

5

pentagonal

directions. For

example

a

projects

in

P 1-

to Y2 - Y9 =

(1,

0, 0, 0,

1

),

which is a

(16)

pentagon

over an

edge

of the same

pentagon.

Note further

than,

by eliminating

a 5, say, between

equation

(17)

and

equation

(22),

one recovers a relation of the

type

displayed

in the group

representation

of

equation (15),

with some

change

in the

séquence

of

edges, only.

Therefore the two relations u =- 1

(Eq. (17))

and u’ == 1

(Eq. (22))

are the

relations of the group of translations of the

hyperbolic crystal

{5, 10}

where the ai s are linear combination of Yi s.

According

to the

reasoning

done for the icosahedral case, the fundamental group of

$a(Y =

0 ;

P1,

P4)

is the commutator

subgroup

of

H t 2(y

=

0).

There are no

supplementary

relations between the yi s involved in the ai s

(Y2,

y3, ’Y6, ’Y7,

y9).

Similar

results,

mutatis

mutandis,

hold for

Ht(y -

0 ;

P2, P3),

which is a group

isomorphic

to

Ht (P1,

P 4) ;

here too the

’Y; s

(Yi,

’Y 4’ ’Y 4, y8,

’Y10) .

form a set of

independent

vectors.

If the

representative point

A-L

of

Pp

is allowed to move

through

all the 3-dimensional

domain

RI,

the fundamental group of the

loop

in

$a

is now the commutator

subgroup

of

Ht,

with some

supplementary

relations between the

Bij

s due to the

supplementary

relations which exist between the

10,yi

s. There are 5 such relations which we do not write.

5. Some

simple pedagogical examples.

We show here how the above

concepts

apply

in 2 very

simple

cases which have also been

considered

by

Frenkel et al.

[10].

5.1

H5 ,

THE CRYSTAL FOR THE CASE d =

3,

d 2. -

In this

very

pedagogical

case, the

1-d «

quasi-crystal »

is

periodic.

There are

3 y

i s, which can be taken as y i -

1, -

1, 0 ;

y2 = -

1, 0, 1 ;

y3 =

0,

1, -

1. Hence

YI + Y2 + Y3 = 0. The

projection

of the unit cube in

P..L

is an

hexagon (6 )

which tiles the

plane.

Therefore

H3 -L

{6, 3},

which is the universal

cover

of {6} ;

the related

2-complex

je, 13

is at the same time the universal cover and the

abelian universal cover

iT’ = je,3

of the

bouquet B3,

made of 3 circles with 2 disks attached. We have indeed

The fundamental group of

1:a,

which is also the fundamental group of

(T ’

is therefore trivial. This is in

conformity

with the fact that this «

quasi-crystal »

is in fact a true

periodic crystal.

5.2

H 4 ,

THE CURVED CRYSTAL FOR THE CASE d =

4,

d.L =

2. - This

pedagogical example

has also been discussed

by

Frenkel et al. The

projection

of a 4-cube in

P.L

is a

regular

octagon.

Hence

H 4 8,

8},

the

hyperbolic crystal

of genus g =

2,

is the universal cover of the

projection

of the 4-cube in

P .L.

The related

2-complex

H4

is the universal cover of a

bouquet

B4

whith 4 circles and one disk attached which realizes the

unique

relation

The abelian cover

T’1

is universal because there are no

supplementary

relations between the

independent

vectors y i s. Therefore the

symmetry

group

of J" is ’Y i ; r

=

1, kij = 0 >

and its fundamental group

7ri((T )

is the commutator

subgroup

of 7T 1 ( $4) = ’Y i ; r = 1 ).

Note that in the 4 --> 2 case

Hi

has

only

one sheet : any 4-cell of the

hypercubic

lattice can be reached

(17)

6. Discussion.

As we shall see in some detail a

forthcoming

paper, the fundamental group

irl(£.)

of

1:a,

the

special

atomic surface which has been introduced

by

Frenkel et al.

[10],

classifies the

phason-type topological

defects. In a Penrose

tiling,

a mismatch is such a

topological

defect

(Fig. 2) ;

in the

d = 3, d.L = 2

case studied in section

5.1,

the fundamental group

’TT’

(1:a)

is

trivial,

which is in accordance with the fact that the 1-dimensional

quasi-crystal

is

periodic.

In this last case, the fundamental group

Irl(U) _ Z3

is

isomorphic

to the group of

topological

dislocations of the 3-dimensional cubic lattice in

Ed.

This is not either the effect of

a

coincidence,

but the illustration of a more

general

property ;

we summarize these results as

follows.

We have in this paper introduced two order

parameter

spaces. The first one,

U,

is the

projection

in the

perpendicular

space

P.L

of the unit cell of the

hyperlattice.

Each of its

points

A.L

represents

a

quasi-crystal

which is made of the set of atoms at the intersection of

Pli

and of the set of atomic surfaces in the sense of Levitov

[9].

Pli

intersects U in

Ai-

All the

points

of U lift to different

Pl s,

which differ one from the other

by

a

phase

shift

and a

displacement ;

the

Pp

s which differ one from the other

by

a trivial

phase

shift form dense

sets in U. The fundamental group of U

(whose

universal cover is

H d )@

’TT’ 1

(U),

classifies therefore

phonon

topological (dislocations

of

Burgers’

vectors b

equal

to a

symmetry

translation in the d-dimensional

lattice)

defects and

phason

topological

defects,

according

to

the methods of the

topological theory

of defects

[19].

But

phason topological

defects are

specifically

defined

by

the

loops

in

1:a,

which are classified

by

7rl(£a),

an invariant

commutator

subgroup

of

ir 1 (U).

The

quotient

ir 1 (U) / Ir 1 (-Va)

is therefore an abelian group,

which here is

Zd,

i.e. the group of dislocations in

Ed.

The

phason topological

defects are

represented by

loops

in

1:a,

and the dislocations b

by

open

paths,

which

project

in

P .L along

open

paths

which

bring

a

point

A.L

i in

Ui

on an

equivalent point

Ajj

in

Uj.

These open

paths

in

1:a

have therefore a clear

meaning,

since

they

can be classified in U as

closed

loops, by folding

of the

path

A.Li

i Ai j.

But other open

paths

in

1:a,

those which for

example bring

a

point

Ai

to a

point

Aj

belonging

to

the

same

Pli

do

certainly project along

a

loop

in

P.L’

but the cover of such a

path

in

H d

does not

join equivalent

points

in

Vi

and

Uj.

Therefore

they

are not

represented

in

irl(U).

These

paths,

which

classify

the

physical possible Burgers’

vectors

bll ,

i.e. the

projections

of the d-dimensional

Burgers’

vectors

b,

are therefore not included in the

present

discussion of the

topological properties

of defects in

quasi-crystals. Similarly

the

perpendicular

Burgers’

vectors

b.L =

b - b il are not included either. Therefore the

phasons

which we have here in

mind are indeed the LPSs we mentioned in the first section.

To end this

discussion,

let us

emphasize

one

again

the fact that the

present

topology

of the

phasons

does not

depend

at all on the

specific

atomic surface which is

chosen,

and in

particular

on the continuous or discontinuous

physical properties

of the

phasons.

Acknowledgments

We are

particularly

indebted to Dr. Carlo

Ripamonti

for numerous discussions and

encouragement

in the course of this work and to Prof. Louis Michel for discussions and a

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