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Short Notes Jan. 26-Feb. 7, 2006 Jan. 26 th , 2006 Crystal Structure

Def'n. Crystal, a solid composed of atoms (or ions or molecules) arranged in a regular pattern periodic in 3 dimensions and extending over thousands of atoms. (the minimum size is somewhat arbitrary, but 20 nm grain size would be reasonable). • crystallinity leads to diffraction interactions with waves such as X-rays and electron beams and also has great influence on many of the mechanical properties and on diffusion. Point Lattice Def'n.: an array of points in space so defined that each point has identical surroundings. • There are only 14 possible point lattices in total as shown by Bravais. All operations that carry you to another lattice point in a point lattice, work on every lattice point, since every atom has identical surroundings.

Two point lattices are bcc and fcc, the other structure common in metals hcp is not a point lattice

The tetragonal system has a=bc and α=β=γ=90° and the orthorhombic system abc and α=β=γ=90°.

In bcc there are atoms at the corner positions in the unit cell (defined in a Cartesian co-ordinate system by the vectors a[100], a[010] and a[001] and an atom at the cube center a/2 [111]. Each of these defining translations can be applied at every point to reach another point.

The unit cells can be used as the basis of calculation about the structure (what is true of the unit cell is also true of the entire structure) e.g. calculate the percentage of space filled Jan. 26, 2006

In fcc there are atoms at the corner positions and the face center positions defined by a/2[110] and all permutations (i.e. a/2[101] and a/2[011]

This unit cell structure is repeated indefinitely in space, i.e. the unit cell has identical neighbouring unit cells oriented the same way and placed exactly beside, above, behind the unit cell etc.

In both fcc and bcc all lattice positions are equivalent so the cube corner of the unit cell could be at any atom and the structure would be the same, also the defining translations in both cases always take you from one lattice position to another and every position can be reached by the defining translations.

The no. of atoms in the unit cell can be found as: no. corner atoms/8 + no. of face center atoms/2 + no. body center atoms. so for bcc there are 2 atoms in unit cell and for fcc there are 4 atoms in unit cell and the density of the structure can be found as weight of no. of atoms in u.c./ volume of u.c.

The atoms touch in BCC along <111> so 4R=3 a, and along <110> in FCC so 4R=2 a. Symmetry • The most important symmetry operation is rotation -- a body has n fold rotational symmetry about an axis if rotation of 360°/n about that axis brings it into self coincidence. e.g. a cubic system has 3 axes of 4 fold symmetry - these are the cube edges <100> about which a rotation of 90° produces self-coincidence.

A cubic system also has 4, 3-fold symmetry axes (about cube diagonals <111>)

There is only 2-fold symmetry about <110>.

Miller Indices of Direction

for all orthogonal systems use Cartesian co-ordinates and a RHS.

for the given vector, subtract the tail co-ordinates from the head co-ordinates and use the resulting number set

The directions are indicated thus: [h k l]

All parallel directions have the same Miller indices

Note that [2h 2k 2l] or any other multiple is the same direction as [h k l], we use the smallest set i.e. hkl rather than 2h2k2l

Negative numbers are indicated by a bar over the number e.g.

1 0 0
1 0 0

Directions related by symmetry are called directions of a form or directions of a type represented <h k l>

e.g. <100> represents the 3 directions [100], [010], [001] and their negatives (multiplicity of 6). The equivalency of these directions comes from the 3, 4 -fold symmetry axes. Review of Packing Factor, for FCC there are 4 atoms in the unit cell of volume 4X4/3 π R 3 and the volume of the u.c. is a 3 . Taking the ratio of these volumes and using 4R=2 a, the per cent of space filled is 0.74. BCC is only 0.68, which is why the face centered is close packed. Affects diffusion and mechanical properties.

Miller Indices of Planes

Actually represent a set of parallel and equally spaced planes. We find the Miller indices by:

1. Determining the x, y, and z intercepts of the plane next to the plane passing through the origin (planes parallel to an axis have an intercept at ).

2. Taking the reciprocal of the intercepts and showing them thus (h k l)

The negative of this is the same set of planes

Planes of a form, { }, are related by symmetry: e.g. {100} - 3 sets of planes (100), (010) and (001) i.e. the symmetry operations will rotate these planes into one another.

For a cubic system the spacing of the planes in (hkl) d is given by:

d =


  h 2 + k 2 + l 2

h 2 + k 2 + l 2

Thus the system (100) and (200) are parallel sets of planes but (200) has a spacing a/2 and (100) has spacing a.

In general the smaller the Miller indices the wider the spacing of the planes.

Thus the Miller indices represent both the orientation and spacing of the set of planes. Jan. 31, 2006 The following relationships are very useful for cubic systems

1. [h k l] (h k l) i.e. the pole of the plane (h k l) is [h k l]

2. If [h k l] [m n p] then hm + kn + lp = 0. i.e. the inner or dot product vanishes.

3. If (h k l) || [a b c] then the dot product ah + bk + cl = 0

Looked at the stacking sequence of close packed planes, which is abab in HCP and abcabc in FCC. There are 4 different sets of close packed planes in FCC, but only one in HCP (the basal plane) Hexagonal Close Packed (hcp)

The unit cell has a hexagonal arrangement of atoms with an atom in the middle of the hexagon. This

is a close packed plane like {111} in FCC

The hcp structure has very nearly the same packing factor as fcc, since it’s the same cp planes with just a slightly different stacking sequence.

Why is hcp not a point lattice?

Consider the unit cell for hcp - consider the atoms in the middle layer and look perpendicularly down (along the c

axis) you will see three atoms arranged as an equilateral triangle with some orientation say it looks like , now go

up a layer and look down, now the triangle will be inverted to , hence the surroundings are not identical and

hence the lattice is not a point lattice.

We can make it a point lattice by just considering the top and bottom layer - the hexagonal lattice (i.e. eliminating the middle layer of points), and to make hcp we put two atoms at each point in the hexagonal lattice - one on each lattice point and one displaced 2/3, 1/3 and ½ from the lattice point (with reference to the axis a1, a2 and c).

This concept of starting with a point lattice and building up a crystal by adding more than one atom per point (the array that’s added is called a motif) is also used in ceramics structures and in structures like diamond cubic (the structure of diamond and silicon and germanium) to make them point lattices.

Use a system a 1 , a 2 , a 3 , and c for the co-ordinates where a 1 , a 2 , a 3 are the close packed directions in the basal plane

and are 120º apart (not Cartesian). 2/3, 1/3, ½ refer to a 1 , a 2 , c. Reviewed the co-ordination no., which is 8 for BCC and 12 for FCC.

We considered (210)

Feb. 2, 2006

Another difference in the stacking for hcp is that the c/a ratio is not quite what it should be for perfect spheres.

c/a is 1.633 for perfect spheres - now for common hcp metals it is: Be 1.58, Zr and Ti 1.59, Mg 1.62, Cd 1.89, Zn 1.86 –

This is usually explained by the fact that atoms in hcp, unlike the atoms of fcc, are not perfectly spherical - but a bit ellipsoidal.

We need a different co-ordinate system for hcp because the axes are not orthogonal, we use either a dot system [UV.W] or a four digit system [uvtw] (called Miller-Bravais) to indicate directions and planes in hexagonal. Dot System for Directions

The directions along the axes are [10.0] [01.0] [1 1 .0] (use just a 1 a 2 and c).

Directions of a form do not look the same in this system

MILLER BRAVAIS System (for hexagonal)

We will use MILLER BRAVAIS to represent planes in HCP (applies to Ti, Zr, Zn, Cd, Mg, Be)

the Miller Bravais system referred to axes a 1 , a 2 , a 3 , c ,

c a 3 a 2 _ (0110) (1100) _ (1010) a 1 Note and {1011}
a 3
a 2
a 1
{1011} are pyramidal planes
{0001} are basal planes

In this system the co-ordinate on a is the negative sum of the two

on a i.e. for (h k i l) =



and a .


h + k

- i

and the prism planes


_ (1010), (1100) and (0110)



Voids in Crystal Lattices (affects diffusion and solubility) There are tetrahedral voids and octahedral voids. They are the spaces between the atoms. All but one are symmetric.





Center of cube, centre of each edge

¼, ¼, ¼ centre of each 1/8 cube


(0.414 R)

(0.225 R)


Center of each face, centre of each edge

1/2, 1/4, 0


(0.154 R) (asymmetric)

(0.291 R)

• Should be able to calculate size of each void in terms of largest atom that will just fit into void (shown above in terms of atomic radius R) Feb. 7, 2006 Stereographic Projection

A means of representing 3 dimensional directions in 2 dimensions.

The direction is projected on to a reference sphere surrounding the unit cell.

This is projected from one side of the sphere onto a plane tangent to the reference sphere (see Fig 2-27 in course notes)

This projection produces a circle, which represents one hemisphere of the reference sphere.

A standard orientation of a crystal lattice can be represented by a standard projection e.g.(100) see figure in problem set.

• The rotational symmetry is us ually shown on this projection. i.e. a square for

The rotational symmetry is usually shown on this projection. i.e. a square for 100, triangle for 111, ellipse for


See that the greater the first number relative to the others the closer that direction lies to 100, and that 111 is equidistant from 100, 010 and 001.

Planes can be represented by their trace - which is the intersection of the plane with the reference sphere, projected onto the stereographic projection.

In the 100 projection (fig 1.33) the trace of the 100 plane is the outer circle of the stereo projection.

It is common to represent planes by their poles, which are 90º from the trace.

All directions in the trace have a dot product of zero with the pole.

Easy to see when directions are in a plane because they lie on the trace of the plane, 90º from the pole of the plane.

We saw how planes of a zone were related to directions in a plane. The zone axis can be compared to the pole of the plane and the directions in the plane are the poles of the planes in the zone.

We saw that the entire stereographic projection can be broken into stereo triangles with a <100>, a <110> and a <111> direction in them. The angles (subtended at the centre of the reference sphere) are close to 35, 45 and 55˚ . There are 24 of these stereo triangles in the front hemisphere, six in each quadrant. Anisotropy (variation of properties with direction)

The individual crystals (or grains) may or may not show anisotropy: e.g. E (Young’s modulus) in Fe (bcc) is 272.7 GPa along <111>, but only 125.0 along <100>; whereas, in W (bcc) it is 384.6 GPa along both of these directions

Similarly a property like magnetization in Fe varies with crystallographic direction being easiest (and hence leading to less hysteresis loss) along <100>

As materials engineers we can exploit this by making sheet with texture or preferred orientation

Usually the grains in a polycrystalline sample are randomly oriented and then the value for any property is the average over orientation e.g. for E in Fe it’s 210 GPa.

By a series of cold rollings and anneals it is possible to re-orient the grains so the orientation is preferred, we say the sample exhibits “texture”. In iron with some Si added we can produce a cube edge texture with the <100> lined up along the rolling direction, transverse to the rolling direction and perpendicular to the plane of the sheet.

With the rolling direction lined up with the direction of the magnetic flux we reduce the hysteresis loss in the material –

Considered the use to texture by Dofasco to make transformer sheet. When the easy magnetization direction was lined up so that the changing current in the transformer had minimum hysteresis energy loss, the energy savings were tremendous and this product captured the market place. The secret was to process the steel sheet so that a cube edge texture was obtained.

When the grains are lined up with certain crystallographic direction preferred in certain directions of the sheet, we say the metal is textured and exhibits preferred orientation.

metal is textured and exhibits preferred orientation . We saw how the stereographic projection can be

We saw how the stereographic projection can be used to show texture. The stereo projection is set to represent the principal directions in the sheet or tube (the rolling direction, the width direction and the thickness direction in sheet) and the poles of the planes of interest are plotted in terms of their relative intensity within the grains of the structure. For a strong cube edge texture the (200) poles cluster in the direction parallel to the sheet rolling direction, the transverse direction and the sheet normal direction as seen in the lower right figure above. The numbers on the isolines represent the relative intensity of the population of the poles of the grains. E.g. an isoline marked 60 is twice as intense as 30 and 4 times as intense as 15.