Crystallography & Symmetry
patterns derived from their groups
Concept

Commensurate — where it appears

A wavevector or modulation whose components are rational, so that the structure it produces is periodic on some enlarged cell. An incommensurate one has no such cell and is described in a higher-dimensional space instead.

Named by 8 essays across 3 fields — each of them below, with the objects they name alongside it.

The chain as a cut through a periodic pattern. A periodic pattern in two dimensions: one atomic surface through each lattice point, drawn as the curve x = n + A·sin(2πy). The physical chain is the cut along the line y = qx with q = 0.211, and the atoms are where that line meets the curves — plotted along the bottom. Every cut meets every curve exactly once, so every cut gives a chain with the same 9 atoms and the same lattice, differently displaced. That is the difference from cut-and-project, where the atomic surfaces are intervals with ends and moving the cut adds and removes points: here the extra coordinate is a phase, and shifting it is a symmetry of the material rather than a different material.

The extra dimension that makes it periodic

A structure with no cell in three dimensions can be a slice through one that has a cell in four. The construction is cut-and-project with continuous atomic surfaces instead of intervals — and that single difference is what separates an incommensurate crystal from a quasicrystal.

aperiodic · Modulation A wavevector of thirds, and the boxes that cannot see it. Which sizes of box can carry the wavevector at the corner of a hexagonal zone. The characters of the box's translation group are its wavevectors, and there are exactly N² of them — the fractions with denominator dividing N. A wavevector of thirds is therefore present in a box of three, six, nine or twelve cells and absent from one of two, four or five: not approximated badly, not resolved coarsely, absent. A mechanism or a level living there is invisible to such a calculation, and that is the practical content of a mechanism count depending on the cell it was looked for in.

Crystallography in a box

A calculation over a crystal is not performed on a crystal. It is performed on a finite block with its edges glued, and the block has a symmetry group of its own — finite, complete in one direction and missing something decisive in the other.

classification · Flat space A 21.79° twist, and the cell its beat has. Two copies of the same lattice, one turned. The coarse pattern a reader sees is the beat between them, and the outlined cell is computed from the two lattices rather than measured off the picture: the moiré reciprocal lattice is the original acted on by (I − R), so the moiré cell is the original scaled by one over twice the sine of half the twist, and turned through a right angle plus half the twist.

A beat is not a period

Lay one lattice on another and turn it: the coarse pattern that appears has a spacing anyone can compute, a over twice the sine of half the twist, and it exists at every angle whatever. Whether the superposition actually repeats is a different question with a different answer — countably many angles say yes, and at most of those the true cell is larger than the beat by a definite factor. On a square net it always is.

applied · Interfaces Every rational holds a window, and there is nothing in between. The ground state density of a chain of particles with a convex repulsion, against the chemical potential that sets how many of them there are. Every density with denominator up to 24 is a flat step of positive width — 177 of them — and the steps with the simplest fractions are the widest: a half takes 19 per cent of the whole range on its own. The risers between them are not smooth stretches; they are where the densities with larger denominators sit, and a finer computation fills them with more steps. What is left after every rational has taken its window is the irrational densities, which are the genuinely incommensurate ground states and have no width at all.

Every fraction holds a window

Three essays here name the devil's staircase and none computes one. A chain of particles with any convex repulsion has a ground state at every rational density holding an interval of chemical potential to itself — 709 of them computed, the widest taking 19% of the axis and the narrowest two parts in a million million — and the incommensurate densities are what is left over.

aperiodic · Modulation How many locked phases an experiment of a given resolution can see. For three convex repulsions, the number of steps of the staircase wider than a given share of the chemical-potential axis, as that share is made smaller by factors of ten. A resolution of one part in a million shows 199 steps for the short exponential, 829 for the long one and 41 for the inverse sixth power. Every count is exactly the number of fractions with denominator up to some bound, because every step with one denominator has one width. The short exponential and the inverse power cross: the power law shows fewer steps at every practical resolution and more at one part in a hundred thousand million.

An experiment sees a Farey sequence

A devil's staircase has a step at every fraction, and no experiment sees them all. Which ones it sees is not a matter of luck: every step with the same denominator has the same width, so a finite resolution shows every fraction up to one denominator and nothing beyond it — a Farey sequence, whose length is a sum of Euler's totient. How that denominator grows with the resolution is the one thing the interaction decides, and what is left unseen is steps, never an incommensurate phase.

aperiodic · Modulation One arm of a star is cheap, and the whole star costs the cube. For nine wavevectors of the primitive cubic zone, the number of cells in the smallest periodic box that holds one arm of the wavevector's star, and in the smallest that holds every arm, on a logarithmic axis found by enumerating every box of each size. The zone corner R is held whole by two cells. The face centre X needs two cells for one arm and eight for its three; the thirds along an axis or a body diagonal need three for one arm and twenty-seven for the star; the quarters need four and up to sixty-four. Every smallest box for a whole star has the full symmetry of the cube.

A whole star needs a cubic box

A periodic box for a cubic crystal holds only the wavevectors its own lattice allows, and a box chosen to hold one wavevector usually holds one arm of its star and not the others. One arm of the face centre X fits in two cells; all three need eight. One arm of a third along an axis fits in three; the whole star needs twenty-seven. The smallest box that holds a whole star always keeps the cube's full symmetry, so a calculation either pays for the cube or reports a symmetry its box imposed.

classification · Flat space Whole stars of the hexagonal zone, and the boxes that hold them. For ten wavevectors of the primitive hexagonal zone, the number of cells in the smallest periodic box holding one arm of the star, in the smallest holding every arm, and, where it differs, in the smallest n by n grid of cells holding the star. The corner K is a single arm up to sign and is held whole by three cells, against nine for a grid; K raised to the top face, H, by six against eighteen; halfway to K, T, by twelve against thirty-six. M needs two cells for one arm and four for its three, and L two and eight. Every smallest box for a whole star keeps the full hexagonal symmetry.

The corner of a hexagon fits in three cells

A periodic box for a hexagonal crystal holds a whole star of wavevectors only if it keeps the crystal's full symmetry, as a cubic box must. What the cube never offered is a box turned through thirty degrees. It holds the corner of the hexagonal zone in three cells where every grid needs nine, and the saving is always exactly a factor of three and always at the same stars. Turn a box through any other angle that the six-fold axis allows and it loses the mirrors, and comes with a mirror image.

classification · Flat space Whole stars of the rhombohedral zone, and the boxes that hold them. For eight wavevectors of the rhombohedral zone, the number of cells in the smallest periodic box holding one arm of the star, in the smallest holding every arm, and, where it costs more, in the better of the two regular grids: the rhombohedral cell repeated n times along each edge, or the hexagonal triple cell repeated n by n by m. The axis end T is held whole in two cells against six, the face centre F in four against eight, and the in-plane third K₃ in nine against twenty-seven; L needs eight either way. Every smallest box for a whole star keeps all twelve operations of 3̅m.

A rhombohedral box saves a factor of two the hexagon never offered

A rhombohedral crystal is drawn on two cells, the small rhombohedron and the hexagonal cell three times its size, and a periodic box is usually one of them repeated. The smallest box that holds a whole star of wavevectors is the star's own lattice instead, and across every star with denominators up to eight it beats the better of the two grids by one, two or three, never more. Three was the hexagon's number. Two is new, and it is the face centre's. And the boxes that keep the three-fold axis and lose the mirrors still come in mirror pairs, now at nine cells as well.

classification · Flat space

Named alongside it

The objects these essays reach for when they reach for this one.

SupercellWavevectorBrillouin zoneLock inSublatticeConvexityCut-and-projectEnumerationGround stateIncommensurateLong-range orderModulation

All concepts