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**Diffraction of Waves by Crystals
**

The crystal structure can be analyzed through the diffraction of photons, neutrons and electrons. The diffraction depends on the crystal structure and on the wavelength. When the wavelength of the radiation is comparable with or smaller than the lattice constant, we may find the diffracted beams in directions quite different from the incident direction. W.L.Bragg presented a simple explanation of the diffracted beams from a crystal. Here we treat elastic scattering in which the energy of the X-ray is not changed on reflection.

Consider parallel lattice planes spaced d apart. The radiation is incident in the plane of the paper. The path difference for rays reflected from adjacent planes is 2d sin θ, where θ is measured from the plane. Constructive interference of the radiation successive planes occurs when the path difference is an integral number n of wavelengths λ, so that: 2d sin θ = nλ This is Bragg law. Bragg reflection can occur only for wavelength λ ≤ 2d. This is why we cannot use visible light.

We also ignore the complication of the time dependence of the wave and just focus on the wave's spatial dependence. The two-dimensional images taken at different rotations are converted into a threedimensional model of the density of electrons within the crystal using the mathematical method of Fourier transform.Bragg law is a consequence of periodicity of lattice. for simplicity. and so the strength of the incoming wave at time t=0 is given by At position r within the sample. where S is the proportionality constant. let it be represented here as a scalar wave. . let there be a density of scatterers f(r). combined with chemical data known for the sample. or not uniform enough in their internal makeup. however. Plane waves can be represented by a wave vector kin. Scattered Wave Amplitude In an X-ray diffraction measurement. we shall see that the composition of the basis determines the relative intensity of the various orders of diffraction from a given set of parallel planes. producing a diffraction pattern of regularly spaced spots known as reflections. The law does not refer to the composition of the basis of atoms associated with every lattice point. a crystal is mounted on a goniometer (is an instrument that either measures angle or allows an object to be rotated to a precise angular position) and gradually rotated while being bombarded with X-rays. Poor resolution (fuzziness) or even errors may result if the crystals are too small. However. these scatterers should produce a scattered spherical wave of amplitude proportional to the local amplitude of the incoming wave times the number of scatterers in a small volume dV about r. . The incoming X-ray beam has a polarization and should be represented as a vector wave.

Reciprocal Lattice Vector Every crystal structure has two lattices associated with it. where υ1. defined by its primitive vectors . if it could be resolved on affine enough scale is a map of the crystal structure in real space. through the formulas: Using column vector representation of (reciprocal) primitive vectors. A diffraction pattern of a crystal is a map of the reciprocal lattice of the crystal. the crystal lattice and the reciprocal lattice. Vectors in the direct lattice have the dimension of length and that in reciprocal lattice have the dimension of (1 / Length). A vector G of this form is a reciprocal lattice vector. Thus when we rotate a crystal in a cup holder we rotate both the direct lattice and the reciprocal lattice. For an infinite three dimensional lattice. υ3 are integers. The reciprocal lattice is a lattice in the Fourier space associated with the crystal. A microscope image. the formulae above can be rewritten using matrix inversion: Points in the reciprocal lattice are mapped by the set of vectors: G = υ1b1 + υ2b2 + υ3b3. its reciprocal lattice can be determined by generating its three reciprocal primitive vectors. υ2. .

2k·G = G² . If the scattering vector ∆k = G. We add ∆k to k to obtain k' .the wave vector of the scattered beam. which is often used as diffraction condition. In elastic scattering of a photon its energy ħω is conserved. a particular reciprocal lattice vector then.Diffraction Condition Theorem: The set of reciprocal lattice vectors G determines the possible X-ray reflections. k + G = k' . so that the diffraction condition can be written as. . giving. that is k + ∆k = k' . Thus the magnitudes of incident wave vector k and scattered wave vector k' are equal. so that the frequency of the emergent and the incident beams are equal. ( k + G )² = k².

l) are as follows: These conditions say that the scattering vector must be oriented in a specific direction in relation to the primitive vectors of the crystal lattice. or the Laue equations. for integer values of a reflection's reciprocal lattice indices (h. b.k.Laue Equations Laue equations give three conditions for incident waves to be diffracted by a crystal lattice. c to be the primitive vectors of the crystal lattice. The three Laue conditions for the scattering vector. Take a. Let ∆k be the scattering vector and measures the change between the two wave vectors. The Ewald construction is exhibited as shown below: . They reduce to the Bragg law.

third. which means in the description of electron energy band theory and of the elementary excitations of other kinds. Brillouin zones.Brillouin Zones A brillouin zone is defined as a Wigner-Seitz primitive cell in the reciprocal lattice. corresponding to a sequence of disjoint regions. As a result. but these are used more rarely. The value of Brillouin zone is that it gives a vivid geometrical interpretation of the diffraction condition 2k·G = G². etc. There are also second.. the first Brillouin zone is often called simply the Brillouin zone. . Another definition is as the set of points in k-space that can be reached from the origin without crossing any Bragg plane. It gives the statement of the diffraction condition that is most widely used in solid state physics. The first Brillouin zone is obtained by taking surfaces at the same distance from one element of the lattice and its neighbors.1 ) distinct Bragg planes. In general. all with the same volume at increasing distances from the origin. the n-th Brillouin zone consists of the set of points that can be reached from the origin by crossing exactly ( n .

with cubic primitive cell of side a. has for its reciprocal a simple cubic lattice with a cubic primitive cell of side ( in the crystallographer's definition).Reciprocal lattices of various crystals Reciprocal lattices for the cubic crystal system are as follows. having the same symmetry in reciprocal space as in real space. These reciprocal lattice vectors of the FCC represent the basis vectors of a BCC real lattice. Note that the basis vectors of a real BCC lattice and the reciprocal lattice of an FCC resemble each other in direction but not in magnitude. It can be easily proven that only the Bravais lattices which have 90 degrees between (cubic.. Give the basis vectors of the real lattice. Now take one of the vertices of the primitive unit cell as the origin. i. and rotated through 30° . Then from the known formulae you can calculate the basis vectors of the reciprocal lattice. tetragonal. The cubic lattice is therefore said to be self-dual. Simple cubic lattice: The simple cubic Bravais lattice. Simple hexagonal lattice: The reciprocal to a simple hexagonal Bravais lattice with lattice constants c and a is another simple hexagonal lattice with lattice constants about the c axis with respect to the direct lattice. a unit cell with one lattice point. Consider an FCC compound unit cell. Locate a primitive unit cell of the FCC. Body-centered cubic (BCC) lattice: The reciprocal lattice to a BCC lattice is the FCC lattice.e. orthorhombic) have parallel to their realspace vectors. Face-centered cubic (FCC) lattice: The reciprocal lattice to an FCC lattice is the body-centered cubic (BCC) lattice.

denoted by f . Since the atoms are spatially distributed in the unit cell. The structure factor describes the way in which an incident beam is scattered by the atoms of a crystal unit cell. It expresses the efficiency with which x-rays of a stated wavelength are scattered into a given direction by a particular atom. where S* is the complex conjugate of S so that S*S is real. . denoted by S or F(hkl) (structure factor) is a mathematical description of how a material scatters incident radiation. measured in terms of the corresponding scattering by a point electron. The structure factor is a particularly useful tool in the interpretation of interference patterns obtained in X-ray. is a measure of the scattering amplitude of a wave by an isolated atom. there will be a difference in phase when considering the scattered amplitude from two atoms. The atomic form factor depends on the type of scattering. which in turn depends on the nature of the incident radiation. The static structure factor is measured without resolving the energy of scattered photons/electrons/neutrons. typically X-ray. The atomic form factor. electron or neutron. Atomic Form Factor Atomic form factors. The structure factor S need not be real because the scattered intensity will involve S*S. It is a measure of the scattering power of a particular atom in the unit cell. Energy-resolved measurements yield the dynamic structure factor. or atomic scattering factor. electron and neutron diffraction experiments.are used to calculate the structure factor for a given Bragg peak of a crystal.Structure Factor The static structure factor. The common feature of all form factors is that they involve a Fourier transform of a spatial density distribution of the scattering object from real space to k-space (also known as reciprocal space). taking into account the different scattering power of the elements through the atomic form factor. This phase shift is taken into account by the complex exponential term.

Classical theory of crystals allows only 2. Quasicrystals are structural forms that are both ordered and nonperiodic. 3. quasicrystals are more complex. They form patterns that fill all the space but lack translational symmetry. 4.Quasicrystals In 1984. quasicrystals were first observed. and 6-fold rotational symmetries. quasicrystals produce modified Bragg diffraction. but where crystals have a simple repeating structure. these are structures which cannot be indexed to any Bravais lattice and which have symmetries intermediate between a crystal and a liquid. but quasicrystals display symmetry of other orders (folds). It has long range orientational order. . Just like crystals. They can be said to be in a state intermediate between crystal and glass.

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