Crystallography And Diffraction Flashcards

1
Q

How can we observe crystals?

A

Regular form of the faces of mineral specimens.
Scattering of light by periodic objects (eg opals).
Diffraction experiments.
High resolution electron microscope images.

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2
Q

What makes a material crystalline?

A

Ordered arrangement of atoms.
Atoms stack together to form regular networks.
Atomic arrangement is often reflected in the macroscopic geometry.

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3
Q

What makes a material amorphous?

A

Random arrangement of atoms.

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4
Q

What makes a material polycrystalline?

A

It is made up of many small crystals.

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5
Q

What is a lattice?

A

An infinite array of points in space in which the environment of every point is identical.

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6
Q

What is a motif?

A

A repeating unit of pattern (eg the arrangement of atoms that is placed on each lattice point).

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7
Q

What is a mesh?

A

The arrangement of lines that joins the lattice points.

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8
Q

What is a unit mesh?

A

One unit which, when repeated, makes up the mesh.

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9
Q

Where can the motif be placed on the lattice?

A

The motif can be placed anywhere in relation to the lattice point as long as the same position is chosen for every motif.

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10
Q

Can there be more than one unit mesh for a lattice?

A

Yes, it is possible, however we generally use the primitive mesh.

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11
Q

What is the primitive mesh?

A

The unit mesh with only one lattice point.

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12
Q

What is a centred mesh?

A

A square mesh with a lattice point in the middle.

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13
Q

How can lattice points be reached on a lattice?

A

With a combination of lattice vectors.

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14
Q

What method can we use to project 3D to 2D?

A

We can use crystal plans or crystal projections.

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15
Q

How do we draw crystal projections?

A

We view the cell in a set plane and label elevations for each point not at 1 or 0.

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16
Q

What is the most efficient way to pack in 2D?

A

Hexagonal packing (91%).

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17
Q

What are the most efficient ways to pack in 3D?

A

HCP and FCC (74%).

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18
Q

What interstices do both HCP and FCC possess?

A

Octahedral and Tetrahedral interstices?

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19
Q

What are interstices?

A

Small spaces within a lattice that may be able to accommodate another atom.

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20
Q

Example of an interstice:

A

Na+ in a FCC Cl- lattice inside the octahedral interstice.

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21
Q

What symmetry elements are there in 2D?

A

Rotational and Mirror.

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22
Q

If when does a body have n-fold symmetry?

A

When the final and initial forms of the body are identical when it is rotated 360º/n around the axis of rotation.

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23
Q

How does mirror symmetry work?

A

When an object is reflected along a mirror plane and its image in that plane is identical.

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24
Q

Pure rotation operations generate what?

A

4 2D plane point groups (2-fold, 3-fold, 4-fold 6-fold).

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25
Q

Why can’t 5-fold symmetry exist in crystallography?

A

5-fold rotation does not cause tessellation of the lattice.

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26
Q

Combining mirror and rotational elements generates how many more 2D crystallographic plane point groups?

A

5 more: m, 2mm, 3m, 4mm and 6mm.

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27
Q

What is the most basic (asymmetrical) 2D lattice we can draw?

A

It is oblique ( the haggle between two of its sides is >90º and <180º) and the two adjacent sides have different lengths.

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28
Q

What symmetry does the primitive unit mesh of the asymmetrical shape have?

A

P21 as it has a diad.

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29
Q

What does the presence of the first diad in the p2 cell cause?

A

3 more dads to be generated automatically, making it in effect p222, however the nomenclature is p2 as these are automatically generated and implied.

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30
Q

What symmetry does a primitive 90º, unequal adjacent sided cell show?

A

p2mm.

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31
Q

Why does a primitive, 90º unequal adjacent sided cell show p2mm symmetry?

A

It has a diad axis on its vertices and generated additional diad axes at the centre of the edges and at the cell centre. It also possesses a horizontal and vertical mirror plane thus p2mm as the second mirror is caused by the first.

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32
Q

If a motif has rotational symmetry 2 and the lattice it is applied to is oblique, whet is the symmetry of the crystal?

A

p2 as the oblique lattice has symmetry p2.

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33
Q

What happens when you place a motif of lower symmetry on a lattice that has higher symmetry?

A

The symmetry of the crystal is lowered.

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34
Q

Can you apply a motif of higher symmetry to a lattice of lower symmetry and get a crystal that shows symmetry?

A

No.

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35
Q

Where to find the list of lattice point groups with possible crystal point groups:

A

Lecture 2 back page.

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36
Q

Directions are given in what brackets?

A

[ ]

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37
Q

Sets of directions related by symmetry are given in what brackets?

A

< >

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38
Q

Sets of symmetrically arranged planes are given in what brackets?

A

{ }

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39
Q

Planes are given in what brackets?

A

( )

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40
Q

What is different about directions and planes in the hexagonal system?

A

They use the Miller-Bravais indices: hkli

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41
Q

Equation for the Weiss Zone Law:

A

hU + kV + lW = 0

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42
Q

Define the Weiss Zone Law.

A

If [UVW] lies in the plane (hkl) then hU+kV+lW=0. Alternatively, if [UVW] is parallel to (hkl) then the Weiss Zone Law is satisfied.

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43
Q

A set of planes with a common axis (direction) is known as what?

A

A zone.

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44
Q

Equations for direction at intersection of two planes:

A
U = k1l2-k2l1
V = l1h2-l2h1
W = h1k2-h2k1

or use cross product trick.

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45
Q

How to find the plane parallel to two directions:

A

(hkl) = (V1W2 – V2W1 W1U2 – W2U1 U1V2 – U2V1)

or use cross product trick.

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46
Q

Two planes lie in the same zone if:

A

h1U+k1V+l1W=0
and
h2U+k2V+l2W=0

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47
Q

Addition rule of planes:

A

(ph1+qh2)U + (pk1+qk2)W + (pl1+ql2)V = 0

so, p(h1k1l1) + q(h2k2l2) = 0

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48
Q

What is wave number?

A

Aka the propagation constant, it is 1/λ in radians per metre. Given letter k.

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49
Q

De Broglie’s equation

A

λ=h/p

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50
Q

General form that describes a travelling wave:

A

ψ=F(x–vt)

can also be written as:

ψ=F(t–x/v)

where ψ=F(x,t)

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51
Q

Write the equation that describes a sine wave travelling at speed v, with amplitude A.

A

ψ(x,t)=AsinK(x–vt)

K is constant to avoid taking sine of physical units.

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52
Q

What happens to a periodic wave if it’s position, x is increased by the wavelength, λ?

A

ψ(x,t)=ψ(x±λ,t)

which for a sine wave alters the argument of the wave by ±2π hence:

sinK(x–vt)=sinK[(x±λ)–vt]=sin[K(x-vt)±2π]

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53
Q

Equation for a harmonic wave.

A

ψ(x,t)=Asin((2π/λ)(x–vt))

which when k=1/λ and f=v/λ leaves

ψ(x,t)=Asin(2π(kx–ft))

54
Q

Add the phase of the wave to the general equation for a harmonic wave:

A

ψ(x,t)=Asin((2π/λ)(x–vt+ε))

55
Q

Principle of superposition:

A

The resultant of several waves at any point, x is given by adding their effects on the point, x.

56
Q

How do you calculate the equation for a standing wave?

A

Consider two harmonic waves moving in opposite directions with the equations:

ψ1(x,t)=Asin(2π(kx–ft))
ψ2(x,t)=Asin(2π(kx+ft))

57
Q

Ho do two waves travelling with the same amplitude but different directions superimpose?

A
ψ1(x,t)=Asin(2π(k1x–f1t)) 
\+
ψ2(x,t)=Asin(2π(k2x–f2t))
=
ψ3(x,t)=2Asin(2π(k3x–f3t))cos(2π(k4x–f4t))
Where
k3=(k1+k2)/2    k4=(k1-k2)/2
f3=(f1+f2)/2       f4=(f1-f2)/2
58
Q

How does the resultant of two waves with the same amplitude travelling in the same direction with different wavelengths appear when superimposed and plotted?

A

As smaller waves within an envelope. The second wave function controls the envelope.

59
Q

Derive asinθ=nλ using Huygens construction.

A

Sketch.

60
Q

Derive asinθ=nλ using constructive interference knowledge.

A

Sketch.

61
Q

Equation for constructive interference when the incident ray is oblique to the diffraction grating:

A

a(sinθ–sini)=nλ
Where i is angle of incidence between plane and ray and θ is angle of diffraction between normal to plane and exiting ray.

62
Q

Effect of slit width on diffraction pattern:

A

Affects the envelope function. Wider slit width means narrower envelope function.

63
Q

Effect of slit spacing on diffraction pattern:

A

Affects the maxima spacing. Slits that are further apart result in closer together maxima.

64
Q

Effect of number of slits on diffraction pattern:

A

Does not affect the envelope or maxima separation. Changes width of each maxima. More slits means sharper maxima.

65
Q

How can 2D diffraction patterns be dealt with?

A

By super imposing their 1D diffraction patterns.

66
Q

Constructive interference in 2D satisfies which two equations?

A

a(sinθa–sinia)=hλ

b(sinθb–sinib)=kλ

67
Q

Constructive interference in 3D satisfies which two equations?

A

a(sinθa–sinia)=hλ
b(sinθb–sinib)=kλ
c(sinθc–sinic)=lλ

68
Q

The Laue Equations:

A

a(sinθa–sinia)=hλ
b(sinθb–sinib)=kλ
c(sinθc–sinic)=lλ

69
Q

What do the Laue equations tell us?

A

The directions which an incident wave can travel through the crystal and exit in phase with one another.

70
Q

Use diagram to show Bragg Law nλ=2dsinθ

A

Sketch.

71
Q

How are X-rays scattered?

A

Scattered predominantly by electrons where electron is excited by the electronic component of the X-ray and falls back to ground state releasing another X-ray.

72
Q

What is the scattering of X-rays by a unit cell composed of?

A

The sum of scattering from each atom.

73
Q

What is the name for scattering when electrons are tightly bound?

A

Raleigh scattering.

74
Q

When electrons are tightly bound is scattering coherent or incoherent?

A

Coherent.

75
Q

What is the name for scattering when electrons are loosely bound?

A

Cropton scattering.

76
Q

When electrons are loosely bound is the scattering coherent or incoherent?

A

Incoherent.

77
Q

What is the name for scattering in coherent and incoherent components by a whole unit cell?

A

Thomson scattering.

78
Q

How does scattering change with direction?

A

Amplitude scattered changes with respect to direction (2θ) known as the scattering factor fm(2θ).

79
Q

What is atomic scattering factor?

A

The ratio between the amplitude scattered by a single (whole) atom to the amplitude scattered in the same direction by a single electron.

80
Q

How does electron diffraction work?

A

Electrons are scattered by the distribution of potential across an atom so are predominantly scattered by nuclei.

81
Q

Compare scattering factors for electrons and X-rays.

A

There is a more pronounced fall off in scattering factors for electron diffraction than for X-rays.

82
Q

Significant multiple scattering events in electron diffraction occur due to what?

A

Electrons being charged.

83
Q

Neutron scattering is caused by what part of the atom?

A

The nucleus.

84
Q

Neutron diffraction is invariant with respect to what?

A

Angle as the wavelength of neutrons is significantly larger than the nuclear radius of an atom.

85
Q

Does the neutron form factor follow a pattern?

A

No, it varies across the periodic table and between isotopes randomly.

86
Q

Structure factor is a result of what and takes into account what?

A

Scattering caused by each atom and the relative position of atoms in a unit cell.

87
Q

What happens to X-rays scattered in a unit cell?

A

They destructively interfere except in directions given by Bragg Law (or Laue equations).

88
Q

Structure factor equation:

A

F(hkl) = Σmfmcos(2π(hxm+kym+lzm))

Where fm is the atomic scattering factor.

89
Q

Intensity from scattering factor:

A

Square the scattering factor to find intensity.

90
Q

What happens to the scattering factor if there is an inversion centre of symmetry?

A

The scattering factor is always real.

91
Q

For bcc, which reflections are allowed?

A

h+k+l must always be even.

92
Q

For fcc, which reflections are allowed?

A

Either h,k and l are all even or all odd.

93
Q

Reciprocal lattice vectors are what to real space planes?

A

At normals to real space planes with length 1/dhkl.

94
Q

The reciprocal lattice of cubic I is:

A

Cubic F and vice versa.

95
Q

What is the meaning of reciprocal lattice points intersecting the Ewald sphere?

A

Bragg’s Law is satisfied so these diffracted beams are present.

96
Q

Summary of the Ewald sphere construction:

A

Draw a circle of radius 1/λ
For the Bragg condition 1/λsinθ=1/2 dhkl
If origin is placed on sphere aligned with incident beam direction, any intersection satisfies the Bragg Condition.
For non-primitive lattices it is necessary to remove reciprocal lattice points that correspond to systematic absences.

97
Q

Powder diffraction works how?

A

It has crystal lattice in all orientations so sphere is rotated about its origin 360º. Radius is 2/λ

98
Q

What happens if a range of wavelengths is used to form an Ewald sphere?

A

If white radiation is used then the range of wavelengths corresponds to spheres with a range of diameters. Any reciprocal lattice points that lie on the nest will diffract.

99
Q

What is the name for using a range of wavelengths to do X-ray diffraction?

A

Laue photography.

100
Q

Two main differences between electron and X-ray diffraction:

A

Electrons have a much smaller wavelength than X-rays.

The sample is very thin in the direction of the X-ray beam.

101
Q

What happens to the reciprocal lattice points in electron diffraction due to the thin geometry of the sample?

A

The lattice points become elongated.

102
Q

Why are lattice points elongated in real space in electron diffraction?

A

The large radius of the Ewald sphere intersects many lattice points.
The crystal dimensions are smaller so condition for constructive interference is not as severe.

103
Q

What equation shows the width of principle maxima with respect to grating width, w?

A

(Δsinθ)λ/w=width

104
Q

What are HOLZs?

A

Higher Order Laue Zones, where the Ewald sphere intersects reciprocal lattice points on adjacent planes parallel planes. Electron diffraction.

105
Q

Intensity of HOLZs equation:

A

hu + kv + lw = N
where N is the Laue Zone, [uvw] is direction of incident beam and hkl is the coordinates of the reciprocal lattice point.

106
Q

Systematic absences are present in electron diffraction but what happens in thicker samples?

A

Multiple scattering may lead to intensity in positions that correspond to systematic absences.

107
Q

How does a Coolidge tube work?

A

An Al cathode is heated and electrons generated, electrons collide with platinum anode emitting electrons.

108
Q

How does a rotating anode tube work?

A

The anode in a Coolidge tube is rotated to allow heat to be dissipated and not build up on one focal point.

109
Q

How does a synchrotron produce radiation?

A

A charged particle is accelerated centripetally emitting radiation tangentially.

110
Q

In order to determine angles experimentally that satisfy the Laue equations what factor remain constant?

A

Wavelength.

111
Q

In order to determine angles experimentally that satisfy the Laue equations what can be varied?

A

The single crystal is rotated varying θ.
A variety of wavelengths is used on a fixed θ.
Use a powder sample with fixed θ and λ.

112
Q

What is a Debye-Scherrer camera?

A

Where X-rays are transmitted through a sample and a cone of diffracted rays impact a circular film (or other detector). The angle 2θ can easily be calculated as the arc length can be measured.

113
Q

What is the Laue method of X-ray diffraction?

A

WWhite radiation incident on sample and is either transmitted or reflected. Results trickier to interpret as many wavelengths and diffraction from plane hkl at λ will be in the same position as 2h2k2l at λ/2.

114
Q

Key advantages of using electron diffraction:

A

Extremely bright sources available.
Charged so can be focused into atomic sized probes.
Lens availability.
Many different signals generated.

115
Q

Interplanar spacing and lattice parameter relationship:

A

dhkl=a/sqrt(N)

116
Q

Scattering factor for neutron diffraction is proportional to what?

A

Atomic number.

117
Q

What is the neutron source in neutron diffraction?

A

A nuclear reactor or spallation source.

118
Q

What are the requirements for neutron diffraction?

A

A neutron source, a large sample (of material to be studied due to low flux) and a suitable detector.

119
Q

Due to large sample in neutron diffraction, what kind of diffraction usually takes place?

A

Powder diffraction.

120
Q

How does a spallation source produce neutrons?

A

Proton ‘bunches’ are accelerated in a synchrotron. They then collide with a heavy tungsten target under constant cooling load. The impact cause neutrons to spall off tungsten atoms and are channeled to instruments.

121
Q

Bragg Law for cubic crystals:

A

λ=(2asinθ)/sqrt(h^2+k^2+l^2)

Square and rearrange gives:

sin^2(θ)+(λ^2/(4a^2)).(h^2+k^2+l^2)

122
Q

After rearrangement of Bragg Law for cubic crystal what is true?

A

sin^2(θ)/R=N where N is constant.

123
Q

Recipe for indexing:

A

Measure 2θ from powder diffraction lines.
Calculate sin^2(θ) for each line.
Take ratio of first two sin^2(θ).
Guess first value of N for lowest sin^2(θ).
Calculate sin^2(θ)/N which should be R.
For second sin^2(θ) do sin^2(θ)/R, if integer then N was correct.

124
Q

If incident beam direction is known how can you index an electron diffraction pattern?

A

If structure is known, list allowed planes for reflections smallest first.
Consider sets of planes {} and whether they obey the WZ Law for the given direction.
Find the angle between the two smallest reciprocal lattice vectors and the ratio of their lengths.

125
Q

If the direction of the incident beam is unknown how can you index a diffraction pattern?

A

Distance between r (000) and reflection (hkl) is
rhkl=λL/dhkl where L is distance to camera.
Angle between h1k1l1, 000 and h2k2l2 is same as angle between [h1k1l1]* and [h2k2l2]*

126
Q

What is Vegard’s Law?

A

The change in lattice parameter for a solid solution system is linearly related to the atomic percent of the second element dissolved into the lattice.

127
Q

What happens diffraction pattern appears in two phase regions?

A

The diffraction patterns of both phases are present, the relative intensities of each depend on the relative proportions of the phases.

128
Q

CuxAuy occupies what arrangement?

A

Random solution of Cu and Au atoms in bcc arrangement.

129
Q

CuAu has what structure?

A

Tetragonal on original bcc lattice sites with slight c/a distortion. Change in symmetry results in change in diffraction pattern and change in diffraction angles for planes as tetragonal unit cell as opposed to bcc.

130
Q

Cu3Au has what structure?

A

Cubic P. Additional reflections are observed due to the loss of the F lattice systematic absences.