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# Bragg's law

In physics, Bragg's law, Wulff–Bragg's condition or Laue-Bragg interference, a special case of Laue diffraction, gives the angles for coherent scattering of waves from a crystal lattice. It encompasses the superposition of wave fronts scattered by lattice planes, leading to a strict relation between wavelength and scattering angle, or else to the wavevector transfer with respect to the crystal lattice. Such law had initially been formulated for X-rays upon crystals but is moreover relevant for all kind of quantum beams, such as neutron and electron waves on atomic spacing, as well as for visual light on artificial periodic micro-scale lattices.

## History

X-rays interact with the atoms in a crystal.

Bragg diffraction (also referred to as the Bragg formulation of X-ray diffraction) was first proposed by Lawrence Bragg and his father William Henry Bragg in 1913[1] in response to their discovery that crystalline solids produced surprising patterns of reflected X-rays (in contrast to that of, say, a liquid). They found that these crystals, at certain specific wavelengths and incident angles, produced intense peaks of reflected radiation. The derived Bragg's law is a special interpretation of Laue diffraction, where the Braggs interpreted the constructive Laue-Bragg interference in a geometric way by reflection of waves from crystal lattice planes, such that the path-difference becomes a multiple of the incident wavelength.

According to the 2θ deviation, the phase shift causes constructive (left figure) or destructive (right figure) interferences.

Lawrence Bragg explained this result by modeling the crystal as a set of discrete parallel planes separated by a constant parameter d. It was proposed that the incident X-ray radiation would produce a Bragg peak if their reflections off the various planes interfered constructively. The interference is constructive when the phase shift is a multiple of 2π; this condition can be expressed by Bragg's law (see Bragg condition section below) and was first presented by Lawrence Bragg on 11 November 1912 to the Cambridge Philosophical Society.[2][3] Although simple, Bragg's law confirmed the existence of real particles at the atomic scale, as well as providing a powerful new tool for studying crystals in the form of X-ray and neutron diffraction. Lawrence Bragg and his father, William Henry Bragg, were awarded the Nobel Prize in physics in 1915 for their work in determining crystal structures beginning with NaCl, ZnS, and diamond. They are the only father-son team to jointly win. Lawrence Bragg was 25 years old, making him the youngest physics Nobel laureate.

The concept of Bragg diffraction applies equally to neutron diffraction and electron diffraction processes.[4] Both neutron and X-ray wavelengths are comparable with inter-atomic distances (~ 150 pm) and thus are an excellent probe for this length scale.

Because of its intuitive display in direct rather than reciprocal space, Bragg's law is widely taught nowadays, working in inverse and polar coordinate systems (wavelength and angle) disregarding the elegant Laue description in a linear reciprocal space, and leading to limited understanding and complex formulation of derived theories relations (i.e. Williamson-Hall plot).

## Bragg condition

Bragg diffraction[5]:16 Two beams with identical wavelength and phase approach a crystalline solid and are scattered off two different atoms within it. The lower beam traverses an extra length of 2dsinθ. Constructive interference occurs when this length is equal to an integer multiple of the wavelength of the radiation.

Bragg diffraction occurs when radiation of wavelength λ comparable to atomic spacings, is scattered in a specular fashion (mirror-like reflection) by the atoms of a crystalline system, and undergoes constructive interference. For a crystalline solid, the waves are scattered from lattice planes separated by the distance d between successive layers of atoms.[6]:223 When the scattered waves interfere constructively they remain in phase, they are reflected only when they strike the surface at definite angle, the glancing angle (optics) "θ" (see figure on the right, and note that this differs from the convention in Snell's law where θ is measured from the surface normal), the wavelength λ, and the "grating constant" d of the crystal being connected by the relation:[7]:1026

${\displaystyle n\lambda =2d\sin \theta }$

${\displaystyle n}$ is the diffraction order ( ${\displaystyle n=1}$ is first order, ${\displaystyle n=2}$ is second order,[6]:221 ${\displaystyle n=3}$ is third order[7]:1028). The effect of the constructive or destructive interference intensifies because of the cumulative effect of reflection in successive crystallographic planes (h,k,l) of the crystalline lattice (as described by Miller notation). This leads to Bragg's law, which describes the condition on θ for the constructive interference to be at its strongest:[8]

Note that moving particles, including electrons, protons and neutrons, have an associated wavelength called de Broglie wavelength. A diffraction pattern is obtained by measuring the intensity of scattered waves as a function of scattering angle. Very strong intensities known as Bragg peaks are obtained in the diffraction pattern at the points where the scattering angles satisfy Bragg condition. As mentioned in the introduction, this condition is a special case of the more general Laue equations, and the Laue equations can be shown to reduce to the Bragg condition under additional assumptions.

The phenomena of Bragg diffraction by a crystal lattice shares similar characteristics with that of thin film interference, which has an identical condition in the limit where the refractive indices of the surrounding medium (e.g. air) and the interfering medium (e.g. oil) are equal.

## Underpinning scattering processes

When X-rays are incident on an atom, they make the electronic cloud move, as does any electromagnetic wave. The movement of these charges re-radiates waves with the same frequency, blurred slightly due to a variety of effects; this phenomenon is known as Rayleigh scattering (or elastic scattering). The scattered waves can themselves be scattered but this secondary scattering is assumed to be negligible.

A similar process occurs upon scattering neutron waves from the nuclei or by a coherent spin interaction with an unpaired electron. These re-emitted wave fields interfere with each other either constructively or destructively (overlapping waves either add up together to produce stronger peaks or are subtracted from each other to some degree), producing a diffraction pattern on a detector or film. The resulting wave interference pattern is the basis of diffraction analysis. This analysis is called Bragg diffraction.

## Heuristic derivation

Suppose that a single monochromatic wave (of any type) is incident on aligned planes of lattice points, with separation ${\displaystyle d}$, at angle ${\displaystyle \theta }$. Points A and C are on one plane, and B is on the plane below. Points ABCC' form a quadrilateral.

There will be a path difference between the ray that gets reflected along AC' and the ray that gets transmitted along AB, then reflected along BC. This path difference is

${\displaystyle (AB+BC)-\left(AC'\right)\,.}$

The two separate waves will arrive at a point (infinitely displaced from these lattice planes) with the same phase, and hence undergo constructive interference, if and only if this path difference is equal to any integer value of the wavelength, i.e.

${\displaystyle n\lambda =(AB+BC)-\left(AC'\right)}$

where ${\displaystyle n}$ and ${\displaystyle \lambda }$ are an integer and the wavelength of the incident wave respectively.

Therefore,

${\displaystyle AB=BC={\frac {d}{\sin \theta }}{\text{ and }}AC={\frac {2d}{\tan \theta }}\,,}$

from which it follows that

${\displaystyle AC'=AC\cdot \cos \theta ={\frac {2d}{\tan \theta }}\cos \theta =\left({\frac {2d}{\sin \theta }}\cos \theta \right)\cos \theta ={\frac {2d}{\sin \theta }}\cos ^{2}\theta \,.}$

Putting everything together,

${\displaystyle n\lambda ={\frac {2d}{\sin \theta }}-{\frac {2d}{\sin \theta }}\cos ^{2}\theta ={\frac {2d}{\sin \theta }}\left(1-\cos ^{2}\theta \right)={\frac {2d}{\sin \theta }}\sin ^{2}\theta }$

which simplifies to ${\displaystyle n\lambda =2d\sin \theta \,,}$ which is Bragg's law shown above.

If only two planes of atoms were diffracting, as shown in the pictures, then the transition from constructive to destructive interference would be gradual as a function of angle, with gentle maxima at the Bragg angles. However, since many atomic planes are participating interference in most real materials, very sharp peaks surrounded by mostly destructive interference result.[9]

A rigorous derivation from the more general Laue equations is available (see page: Laue equations).

## Bragg scattering of visible light by colloids

A colloidal crystal is a highly ordered array of particles that forms over a long range (from a few millimeters to one centimeter in length); colloidal crystals have appearance and properties roughly analogous to their atomic or molecular counterparts.[10] It has been known for many years that, due to repulsive Coulombic interactions, electrically charged macromolecules in an aqueous environment can exhibit long-range crystal-like correlations, with interparticle separation distances often being considerably greater than the individual particle diameter. Periodic arrays of spherical particles give rise to interstitial voids (the spaces between the particles), which act as a natural diffraction grating for visible light waves, when the interstitial spacing is of the same order of magnitude as the incident lightwave.[11][12][13] In these cases in nature, brilliant iridescence (or play of colours) is attributed to the diffraction and constructive interference of visible lightwaves according to Bragg's law, in a matter analogous to the scattering of X-rays in crystalline solid. The effects occur at visible wavelengths because the separation parameter d is much larger than for true crystals.

## Volume Bragg gratings

Volume Bragg gratings (VBG) or volume holographic gratings (VHG) consist of a volume where there is a periodic change in the refractive index. Depending on the orientation of the modulation of the refractive index, VBG can be used either to transmit or reflect a small bandwidth of wavelengths.[14] Bragg's law (adapted for volume hologram) dictates which wavelength will be diffracted:[15]

${\displaystyle 2\Lambda \sin(\theta +\varphi )=m\lambda _{B}\,,}$

where m is the Bragg order (a positive integer), λB the diffracted wavelength, Λ the fringe spacing of the grating, θ the angle between the incident beam and the normal (N) of the entrance surface and φ the angle between the normal and the grating vector (KG). Radiation that does not match Bragg's law will pass through the VBG undiffracted. The output wavelength can be tuned over a few hundred nanometers by changing the incident angle (θ). VBG are being used to produce widely tunable laser source or perform global hyperspectral imagery (see Photon etc.).

## Selection rules and practical crystallography

Bragg's law, as stated above, can be used to obtain the lattice spacing of a particular cubic system through the following relation:

${\displaystyle d={\frac {a}{\sqrt {h^{2}+k^{2}+\ell ^{2}}}}\,,}$

where ${\displaystyle a}$ is the lattice spacing of the cubic crystal, and h, k, and are the Miller indices of the Bragg plane. Combining this relation with Bragg's law gives:

${\displaystyle \left({\frac {\lambda }{2a}}\right)^{2}=\left({\frac {\lambda }{2d}}\right)^{2}{\frac {1}{h^{2}+k^{2}+\ell ^{2}}}}$

One can derive selection rules for the Miller indices for different cubic Bravais lattices; here, selection rules for several will be given as is.

Selection rules for the Miller indices
Bravais lattices Example compounds Allowed reflections Forbidden reflections
Simple cubic Po Any h, k, None
Body-centered cubic Fe, W, Ta, Cr h + k + = even h + k + = odd
Face-centered cubic (FCC) Cu, Al, Ni, NaCl, LiH, PbS h, k, all odd or all even h, k, mixed odd and even
Diamond FCC Si, Ge All odd, or all even with h + k + = 4n h, k, mixed odd and even, or all even with h + k + ≠ 4n
Triangular lattice Ti, Zr, Cd, Be even, h + 2k ≠ 3n h + 2k = 3n for odd

These selection rules can be used for any crystal with the given crystal structure. KCl has a face-centered cubic Bravais lattice. However, the K+ and the Cl ion have the same number of electrons and are quite close in size, so that the diffraction pattern becomes essentially the same as for a simple cubic structure with half the lattice parameter. Selection rules for other structures can be referenced elsewhere, or derived. Lattice spacing for the other crystal systems can be found here.

## References

1. ^ Bragg, W. H.; Bragg, W. L. (1913). "The Reflexion of X-rays by Crystals". Proc. R. Soc. Lond. A. 88 (605): 428–38. Bibcode:1913RSPSA..88..428B. doi:10.1098/rspa.1913.0040.
2. ^ See, for example, this example calculation Archived July 10, 2011, at the Wayback Machine of interatomic spacing with Bragg's law.
3. ^ There are some sources, like the Academic American Encyclopedia, that attribute the discovery of the law to both W.L Bragg and his father W.H. Bragg, but the official Nobel Prize site and the biographies written about him ("Light Is a Messenger: The Life and Science of William Lawrence Bragg", Graeme K. Hunter, 2004 and "Great Solid State Physicists of the 20th Century", Julio Antonio Gonzalo, Carmen Aragó López) make a clear statement that Lawrence Bragg alone derived the law.
4. ^ John M. Cowley (1975) Diffraction physics (North-Holland, Amsterdam) ISBN 0-444-10791-6.
5. ^ Bragg, Henry W.; Bragg, Lawrence W. (January 1915), G. Bell and sons L.T.D. London (ed.), X RAYS AND CRYSTAL STRUCTURE, p. 228, retrieved 2021-05-12
6. ^ a b Moseley, Henry H. G. J.; Darwin, Charles G. (July 1913). "on the Reflexion of the X-rays". The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science. 26 (151): 210–232. doi:10.1080/14786441308634968. Retrieved 2021-04-27.
7. ^ a b Moseley, Henry G. J. (1913). Smithsonian Libraries. "The High-Frequency Spectra of the Elements". The London, Edinburgh and Dublin Philosophical Magazine and Journal of Science. 6. London-Edinburgh: London : Taylor & Francis. 26: 1024–1034. doi:10.1080/14786441308635052.
8. ^ H. P. Myers (2002). Introductory Solid State Physics. Taylor & Francis. ISBN 0-7484-0660-3.
9. ^ "x-ray diffraction, Bragg's law and Laue equation". electrons.wikidot.com.
10. ^ Pieranski, P (1983). "Colloidal Crystals". Contemporary Physics. 24: 25–73. Bibcode:1983ConPh..24...25P. doi:10.1080/00107518308227471.
11. ^ Hiltner, PA; IM Krieger (1969). "Diffraction of Light by Ordered Suspensions". Journal of Physical Chemistry. 73 (7): 2386–2389. doi:10.1021/j100727a049.
12. ^ Aksay, IA (1984). "Microstructural Control through Colloidal Consolidation". Proceedings of the American Ceramic Society. 9: 94.
13. ^ Luck, Werner; Klier, Manfred; Wesslau, Hermann (1963). "Über Bragg-Reflexe mit sichtbarem Licht an monodispersen Kunststofflatices. II". Berichte der Bunsengesellschaft für physikalische Chemie. 67 (1): 84–85. doi:10.1002/bbpc.19630670114. ISSN 0005-9021.
14. ^ Barden, S.C.; Williams, J.B.; Arns, J.A.; Colburn, W.S. (2000). "Tunable Gratings: Imaging the Universe in 3-D with Volume-Phase Holographic Gratings (Review)". ASP Conf. Ser. 195: 552. Bibcode:2000ASPC..195..552B.
15. ^ C. Kress, Bernard (2009). Applied Digital Optics : From Micro-optics to Nanophotonics. ISBN 978-0-470-02263-4.