Sublattices and coincidence rotations

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Sublattices and coincidence rotations

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Lawrence A. Eclarin

INTRODUCTION

The concept of a coincidence site lattices (CSLs) arises in the crystallography of grain

and twin boundaries [2]. It was Friedel in 1911 who first recognized the usefulness of

CSLs in describing and classifying grain boundaries of crystals [3]. Different domains

of a crystal do have a relationship: There is a sublattice common to both domains

across a boundary , and this is the CSL. This can be seen as the intersection of a

perfect lattice with a rotated copy of it where the points common to both forms a

sublattice of finite index, the CSL [10].

In this article, we consider the case for the two-dimensional square lattice.

In [6], De Las Penas and Felix identified color groups associated with square and

hexagonal lattices. The results were obtained by representing a sublattice by a 2 2

upper triangular matrix. Using this canonical matrix representation, the intersection

of pairs of distinct sublattices of the square lattice and the intersection of the square

lattice with its rotated copy, the CSL, are found. We present methods for finding

these.

Fist we discuss some basic terms and concepts as defined in [1, 6]. A lattice

in is a subgroup of the form

= a a a ,

where {a, a, , a} is a basis of . A set is called a sublattice of if it is a

subgroup of finite index.

A square lattice is a 2-dimensional lattice isomorphic to and we will

usually refer to as the square lattice. We can write = e e with

1

standard basis {e, e}. A sublattice of that is generated by two linearly

independent translations and is represented by the 2 2 matrix .

two linearly independent points (, ) and (, )

Two 2 2 matrices are column equivalent if one may be obtained from the

other by a finite combination of any of the following elementary column operations:

(1) permutation of the columns; (2) multiplication of a column by 1 or 1; or (3)

addition of an integral multiple of a column to another column. Column equivalent

matrices represent the same sublattice.

A canonical form for the 2 2 matrix representing a given sublattice is

= , , , 0 < , 0 < . This upper triangular matrix with the

0

given form, representing , is unique. The sublattice has distinct cosets which is

equal to the determinant of the canonical matrix representing .

2

Figure 2. The cosets of a sublattice of index 3. Points of

the same color belong to the same coset.

With this canonical form we can show that the number of subgroups of

of index is given by | .

1 0 2 0 2 1 4 0 4 1 4 2 4 3

1 + 2 + 4 = 7.These are , , , , , , .

0 4 0 2 0 2 0 1 0 1 0 1 0 1

elements of the two subgroups embedded in over a finite domain containing the

origin, and then identify the points common to both sets. This can be done manually

or by the use of graphing software. But manual plotting of points can be tedious and

computer applications may not be readily available. Also, these methods pose some

problems when the matrices representing the sublattices have large indices.

Alternatively, we can find their intersection by making use of canonical forms.

Suppose that = , 0 < , 0 and = , 0

0 0

3

< , 0 . Then the intersection is a sublattice of and may be

represented by a 2 2 matrix in canonical form.

we have =

[( + ) {}]. Similarly we have ( + )

[( + ) {}].

Since the intersection may be written in canonical form, we can limit our

domain to the points for which , 1 and the nonnegative integers, . So we get

the following sets:

For , we have

{0}

( + ) {}

(2 + ) {2}

(3 + ) {3}

For , we have

{0}

( + ) {}

(2 + ) {2}

(3 + ) {3}

If = 0 < , 0 < , then the points (, 0) and (, ) will

0

be in the intersection of the above subsets of and . We can easily get (, 0) by

taking (, ) = . By listing the elements of the above subsets in the domain

where , 1, we can identify (, ) as the point common to the subsets which

satisfies the condition that 0 < where b is minimum. The points (, 0) and

(, ) taken in this manner are linearly independent and they generate the

sublattice .

4

Let us apply this method in finding the intersection of the sublattices

2 1 3 2

= and = .

0 2 0 1

{} where = 2, = 1, = 2 for = 1,2,

And we have

2 {4} = {(0,4), (2,4), (6,4), }

(1 + 2) {6} = {(1,6), (3,6), (5,6), }

Similarly for we get

(1 + 3) {2} = {(1,2), (4,2), (7,2), }

3 {3} = {(0,3), (3,3), (6,3)}

2 1 3 2 6 1

Thus = = .

0 2 0 1 0 2

general and we can refine the technique by considering only the subsets containing

(, ) in which = (, ).

That is, in the above example we can just consider the sets

{1 + 2} {2} = {(1,2), (3,2), (5,2), (7,2), }

(1 + 3) {2} = {(1,2), (4,2), (7,2), (10,3) } .

5

COINCIDENCE SITE LATTICES

sublattice (of finite index) of both 1 and 2. This relation is denoted, 1 2. If is a

lattice in and () (, ) then is a coincidence isometry of when

~. The set of coincidence isometries and coincidence rotations of are defined

respectively as

() { ()|

~}

() { ()|det() = 1

}

( ) = (, ) and ( ) = (, ), i.e. the coincidence isometries of

are orthogonal matrices with rational entries. As a result, if (, )then

forms a coincidence site lattice if and only if both cos and sin are

rational where is the angle of rotation. This gives the well-known relation between

coincidence rotations and primitive Pythagorean triples [9].

In his paper, Baake identifies the square lattice with the ring of Gaussian

integers, [], and defines a correspondence between the set of rotations

( ) () with multiplication by a complex number ().

The figure below shows the CSL formed by a rotation of = tan(4/3).

Figure 3. The square lattice, a rotated copy and the CSL formed.

6

5 2

The CSL formed is .

0 1

In general, the CSLs are of the form where is the largest of the

0 1

Pythagorean triples corresponding to the coincidence rotation . Suppose (, , )

is a Pythagorean triple satisfying + = and = tan(/). For (, )

[], we have

(, = ) , (, ( = ), 1).

For example, take = tan(4/3). We have

3 4

(, = ) , (, ).

5 5

Equating the product to (, 1) we get the equations

3 4

=

5 5

4 3

+ = 1 .

5 5

Solving for in terms of ,

5 4

= 5 4 0 3

3

From this congruence we get the least positive integral solution. So we take = 2

5 2

and find = 2. Thus the intersection .

0 1

CONCLUSION

In this paper, it is shown that the canonical representation = ,

0

, , , 0 < , 0 < given by De Las Penas and Felix is useful in deriving a

method for finding the intersection of two distinct sublattices of the square lattices.

Furthermore, using the results of Baake we can also find the CSL formed by the

square lattice with a rotated copy of itself given that the coincidence rotation is an

orthogonal matrix with rational entries.

7

REFERENCES

The Mathematics of Long-Range Aperiodic Order (Ed. R. V. Moody), pp. 9

44. NATO-ASI Series C 489, Kluwer, Dordrecht 1997, revised version:

arXiv:math/0605222v1 [math.MG].

[2] Bollman, W.: Crystal Defects and Crystalline Interfaces. Springer, Berlin

1970.

[3] Friedel, G.: Leons de Cristallographie. Hermann, Paris 1911.

[4] Blyth, T. S.; Robertson, E. F.: Basic Linear Algebra. Springer, London 2002.

[5] Cassels, J. W. S.: An Introduction to the Geometry of Numbers. Springer,

Berlin 1971.

[6] De Las Peas, M. L. A. N.; Felix, R. P.:Color groups associated with square

and hexagonal lattices. Z. Kristallogr. 222 (2007) 505512.

[7] Hammond, C.: The Basics of Crystallography and Diffraction. Oxford, New

York 1997.

[8] Hoffman, K.; Kunze R.: Linear Algebra, 2nd edition. Prentice-Hall, New Jersey

1971.

[9] Lck, R.: Pythagoreische Zahlen fr den dreidimensionalen Raum, Phys..

Bltter 35 (1979) 72-75.

[10] Pleasants, P. A. B.; Baake, M.; Roth, J.: Planar coincidences for N-fold

symmetry, J. Math. Phys. 37 (1996) 1029 1058, revised version:

arXiv:math/0511147v1 [math.MG].

[11] Tilley, R. J. D.: Crystals and Crystal Structures. John Wiley & Sons, England

2006.

[12] http://en.wikipedia.org/

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