Crystallography & Symmetry
patterns derived from their groups
Theme

The theme: The same arithmetic, renamed — page 7

A crystal form is an orbit. A twin law is a coset. The domain states left by a phase transition are the cosets of the low-symmetry group in the high-symmetry one. Four subjects that grew up in different centuries and different departments, doing one piece of arithmetic under four names.
One invariant for every invertible chain. The quantity x² + y² + z² − 2xyz − 1, built from the half-traces of the transfer matrices of the two words a substitution produces at each level and of their product, for six substitutions at one energy, logarithmic. For the golden, silver and bronze chains and for the golden rule reversed it is V²/4 = 0.09 at every level — the same number for all four, computed in exact integers. For period-doubling and Thue–Morse it wanders by orders of magnitude from one level to the next. Order without repetition

One invariant for every chain that can be undone

The Fibonacci chain's transfer matrices obey a recursion with a quantity it cannot change, and the natural guess is that every quasiperiodic chain has its own. It does not. The conserved quantity is the trace of the commutator of the two tiles' matrices, so every chain a reversible substitution builds from the same two tiles — golden, silver, bronze — conserves the same number, exactly, at every length and every energy. Period-doubling and Thue–Morse, whose rules cannot be undone, conserve nothing.

 Every square-lattice superstructure, by the size of its cell. The number of distinct arrangements of two species on the square lattice whose primitive cell holds exactly n sites, for n from one to twelve, logarithmic, counted over every cell shape at once: every sublattice of index n up to the lattice's own symmetry, every colouring of it up to translations and the sublattice's stabiliser, and only those whose true period is that sublattice. Odd prime sizes are low, because only a few cell shapes exist; sizes with many divisors are high. Operations

Every superstructure counted once

The 805 arrangements of two species on a four-by-four cell were never the structures with sixteen atoms: forty-nine of them repeat in a smaller cell, and every sixteen-atom structure whose cell is not a four-by-four square is missing. Counting structures rather than arrangements means counting over every shape of cell at once, and discarding every arrangement that repeats sooner. On the square lattice that gives 2, 2, 4, 11, 16, 40, 48, 148 structures for cells of one to eight atoms, and 22,413 with sixteen.

 Eighty layer groups, over the seventeen plane groups. Each of the seventeen plane groups with a block for every layer group that projects onto it. Every plane group carries one layer whose two faces differ and nothing turns it over, and one with a mirror in its own plane. The rest are turned over by some of their operations, and there is one for each class of two-colouring of the plane group: the pale-dark blocks turn the layer over only with a rotation, a mirror line or a glide line of the pattern, and the dark blocks turn it over on a translation — a glide plane lying in the layer. The totals are 17, 17, 26 and 20, which is eighty. The classification

Eighty is seventeen, seventeen and forty-six

The eighty layer groups are usually quoted, and an earlier count here reached sixty-three and blamed the translations. The eighty follow in three lines from things already counted: a layer group is a plane group with a sign on each operation, and the signs are either all plus, all doubled by a mirror in the layer, or a two-colouring of the plane group — seventeen, seventeen and forty-six. The sixty-three had missed the twenty colourings that turn a layer over on a translation, which are glide planes lying in the layer itself.

 Seventy-three classes, seventy-three Smith forms. Every arithmetic crystal class of space, grouped by lattice system, with the cohomology group read off the Smith normal form of the integer conditions its Cayley graph imposes, shaded by the group's exponent. Twelve classes have nothing; fifty-three have exponent two, among them the orthorhombic P holohedry with ℤ2 to the sixth; three have exponent three, three have exponent four, and two — the hexagonal 6 and 622 on the primitive lattice — have exponent six. Nothing larger occurs. The classification

Seventy-three Smith forms

The cohomology group that counts a crystal class's intrinsic translations has a closed form only when the point group is cyclic. For every other class it is still one integer matrix away: the conditions the Cayley graph's cycles impose, reduced to Smith normal form, leave the group on the diagonal. Run on all seventy-three classes of space, the diagonal says the largest exponent is six, that a group of order forty-eight needs nothing finer than halves, and that no class needs a denominator its operations do not already have.

 Face- and body-centred cubic change places at t = 1. The Gaussian sum of the face-centred cubic lattice minus that of the body-centred cubic lattice, both at unit volume, across widths from 0.35 to 2.8. Below t = 1 the difference is positive, so the body-centred lattice has the smaller sum; above, it is negative and the face-centred lattice does. At t = 1 the two are equal to the last digit a computer carries, and not by accident: at unit volume each lattice's sum at width t is the other's at width 1/t times a known factor, and at t = 1 the factor is one. Neither lattice is best at every width, and no other lattice can be either. Lattices

No lattice in space wins at every width

Spread a Gaussian over every point of a lattice and add them up. In the plane one lattice gives the smallest sum at every width — the hexagonal one — and that is a theorem. In space no lattice does, and the proof is two lines: at large widths the winner must be the densest lattice, at small widths it must be the densest lattice's dual, and in space those are face- and body-centred cubic. They change places at exactly the width where each is the other's dual.

 E₈ has the smallest sum at every width. For four eight-dimensional lattices of unit covolume — D₈, its dual D₈, the cubic lattice Z⁸ and two copies of D₄ — the ratio of their Gaussian sums, less the constant term, to E₈'s, at widths from 0.2 to 5, logarithmic. Every ratio exceeds one everywhere: E₈ wins at every width against every rival. The closest approach is at t = 1, where D₈ and its dual are equal, a factor of 1.31 above E₈. D₈ is the better of the pair at wide widths and D₈ at narrow ones, and neither comes close to E₈ at either end. Lattices

In eight dimensions one lattice wins at every width

In space no lattice has the smallest Gaussian sum at every width, because the densest lattice wins when the Gaussian is narrow and its dual wins when it is wide, and fcc is not bcc. The argument fails exactly when the densest lattice is its own dual. In eight dimensions it is: E₈, with 240 shortest vectors, beats D₈, its dual, the cubic lattice and a sum of two four-dimensional lattices at every width tried, by a factor of at least 1.31, and its sum is mirror-symmetric in the logarithm of the width.

 Heavier atoms spoil the line, and then mend it. Above, the scatter of Sayre's ratio about its fitted line, averaged over four random cells, as a quarter of the atoms is made heavier, for cells of eight and of twelve atoms. Below, one minus the square of ρ, the correlation between the density's transform and its square's, computed from the composition alone. The spread of atomic numbers grows without limit along this axis, but ρ does not keep falling: it is lowest near a weight of three and climbs back towards one as the heavy atoms come to dominate, because a cell ruled by a few equal heavy atoms is nearly a cell of equal atoms. The scatter rises and falls with it. At equal weight what scatter remains comes from atoms that overlap, more of them in the larger cell. How it is known

Unequal atoms break the equality, and very unequal ones mend it

Sayre's identity is exact for a cell of equal atoms. Give a quarter of them more weight and the line it predicts scatters, reflection by reflection, by exactly the difference between weighting atoms by Z and by Z squared. Make them heavier still and the scatter shrinks again, because a cell ruled by a few heavy atoms is nearly a cell of equal ones. The scatter measures the cell, but only if the phases are already known.

 Which way a fibre of achiral crystals rotates light. For three achiral classes that permit a gyration tensor, every crystal direction that could be aligned along a fibre texture's axis, drawn on a disc as seen from above the z axis, and shaded by the sign of the rotation the texture then shows along its axis. In each class the rotation takes both signs, in regions separated by a cone on which it vanishes. For 4̅2m and mm2 that cone is exactly the class's mirror planes, where the texture inherits a mirror and must be inactive; for 4̅, which has no mirrors, the cone is where the rotation passes through zero between a right-handed texture and a left-handed one. What symmetry decides

A fibre of achiral crystals can rotate light

Four achiral crystal classes permit optical rotation, of both signs in different directions. Grind such a crystal into a random powder and the rotation averages away completely. Align the grains along one direction and it comes back: the texture rotates light along its axis exactly as one grain does, half as much the other way across it — and the direction chosen for the alignment decides the texture's hand.

 Which cells the flipping solver finds. For four cells of twenty atoms — all carbon, a quarter sulphur, one sulphur, one lead — the share of random starting phase sets that charge flipping takes to the right structure within 250 cycles, against the threshold below which density has its sign reversed. Each point pools several random arrangements of atoms with several starts each, and the atoms fall off with angle as real atoms do. The cells with sulphur are solved more often than carbon alone, the quarter-sulphur cell most of all, each at a threshold near one standard deviation; the lead cell is never solved at any threshold. How it is known

The heavy atom the flipping solver cannot see past

Sayre's identity degrades as a cell's atoms become unequal, most of all for a quarter of heavy atoms three times the weight of the rest, and the obvious prediction is that a solver built on the same sparseness should struggle there too. It does not. Charge flipping solves a cell of carbon with sulphur in it more often than carbon alone, and never solves a cell with one lead atom — because a threshold stated in standard deviations belongs to whichever atom owns the map's variance.

 Diffuse scattering gathered under every Bragg peak. The one-phonon thermal diffuse scattering of a square lattice with springs to nearest and next-nearest neighbours, over the reciprocal plane from minus 2.5 to 2.5 in each index, with the Bragg reflections marked. The intensity rises as one over the squared distance to every reflection, because the acoustic phonons' frequencies vanish there, and it grows with the square of the scattering vector, so the lobes are strongest far from the origin. The lobes are not round: a small step from (1,0) along k gives 2.7 times the intensity of the same step along h, because it probes transverse phonons, which are softer, and that ratio is what an experiment reads the elastic constants from. How it is known

A warm plane crystal has no Bragg peaks

Thermal motion is disorder that moves, and in space it costs a crystal a little of each Bragg peak and gathers it into diffuse scattering underneath. In a plane it costs more than a little. Computed exactly from the phonons of a harmonic square lattice, an atom's mean-square wandering grows by the same amount every time the crystal doubles in size, so no Debye–Waller factor survives, and every Bragg peak fades as a power of the crystal's size — a power proportional to the temperature times the square of the reflection's distance from the origin.

All themes · All essays