Crystallographic Points, Directions, and Planes. ISSUES TO ADDRESS...

How to define points, directions, planes, as well as linear, planar, and volume densities
Define basic terms and give examples of each: Points (atomic positions) Vectors (defines a particular direction - plane normal) Miller Indices (defines a particular plane) relation to diffraction 3-index for cubic and 4-index notation for HCP

Points, Directions, and Planes in Terms of Unit Cell Vectors

v c

All periodic unit cells may be described via these vectors and angles, if and only if
a, b, and c define axes of a 3D coordinate system. coordinate system is Right-Handed!

v b

v a

But, we can define points, directions and planes with a triplet of numbers in units of a, b, and c unit cell vectors. For HCP we need a quad of numbers, as we shall see.

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

POINT Coordinates
To define a point within a unit cell. Express the coordinates uvw as fractions of unit cell vectors a, b, and c (so that the axes x, y, and z do not have to be orthogonal). pt. coord. pt.
a

Crystallographic Directions
Procedure: 1. Any line (or vector direction) is specified by 2 points.
b The first point is, typically, at the origin (000).

2.

Determine length of vector projection in each of 3 axes in units (or fractions) of a, b, and c.
X (a), Y(b), Z(c) 1 1 0

v c
v b
origin

x (a) 0 1 1 1/2

y (b) 0 0 1 0

z (c) 0 0 1 1/2 4. 3.

Multiply or divide by a common factor to reduce the lengths to the smallest integer values, u v w. Enclose in square brackets: [u v w]: [110] direction.

v a

5. Designate negative numbers by a bar [ 1 1 0] Pronounced bar 1, bar 1, zero direction. 6. Family of [110] directions is designated as <110>.

DIRECTIONS will help define PLANES (Miller Indices or plane normal).

MSE 280: Introduction to Engineering Materials
D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Self-Assessment Example 1: What is crystallographic direction? Magnitude along X

Self-Assessment Example 2: (a) What is the lattice point given by point P?

c b a

Along x: 1 a Along y: 1 b Along z: 1 c

112
Y (b) What is crystallographic direction for the origin to P? Z

[ 1 12]

DIRECTION =

[1 1 1] Example 3: What lattice direction does the lattice point 264 correspond? The lattice direction [132] from the origin.

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Symmetry Equivalent Directions

Families and Symmetry: Cubic Symmetry

z z

Note: for some crystal structures, different directions can be equivalent. e.g. For cubic crystals, the directions are all equivalent by symmetry: [1 0 0], [ 1 0 0], [0 1 0], [0 1 0], [0 0 1], [0 0 1 ]
Rotate 90 o about z-axis

(010) y

(100) x
Rotate 90 o about y-axis

y x z (001)

Families of crystallographic directions e.g. <1 0 0>

Symmetry operation can generate all the directions within in a family. x

y Similarly for other equivalent directions

D.D. Johnson 2004, 2006-08

Angled brackets denote a family of crystallographic directions.

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

Designating Lattice Planes

Example 1

How Do We Designate Lattice Planes?

Planes intersects axes at:
a axis at r= 2 b axis at s= 4/3 c axis at t= 1/2

Why are planes in a lattice important?

(A) Determining crystal structure * Diffraction methods measure the distance between parallel lattice planes of atoms. This information is used to determine the lattice parameters in a crystal. * Diffraction methods also measure the angles between lattice planes. (B) Plastic deformation * Plastic deformation in metals occurs by the slip of atoms past each other in the crystal. * This slip tends to occur preferentially along specific crystal-dependent planes. (C) Transport Properties * In certain materials, atomic structure in some planes causes the transport of electrons and/or heat to be particularly rapid in that plane, and relatively slow not in the plane. Example: Graphite: heat conduction is more in sp 2-bonded plane. Example: YBa 2Cu3O7 superconductors: Cu-O planes conduct pairs of electrons (Cooper pairs) responsible for superconductivity, but perpendicular insulating. + Some lattice planes contain only Cu and O

How do we symbolically designate planes in a lattice?

Possibility #1: Enclose the values of r, s, and t in parentheses (r s t)

Advantages: r, s, and t uniquely specify the plane in the lattice, relative to the origin. Parentheses designate planes, as opposed to directions given by [...] Disadvantage: What happens if the plane is parallel to --- i.e. does not intersect--- one of the axes? Then we would say that the plane intersects that axis at ! This designation is unwieldy and inconvenient.

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

How Do We Designate Lattice Planes?

Planes intersects axes at:
a axis at r= 2 b axis at s= 4/3 c axis at t= 1/2

Self-Assessment Example What is the designation of this plane in Miller Index notation?

How do we symbolically designate planes in a lattice? Possibility #2: THE ACCEPTED ONE 1. 2. 3. 4. Take the reciprocal of r, s, and t. Here: 1/r = 1/2 , 1/s = 3/4 , and 1/r = 2 Find the least common multiple that converts all reciprocals to integers. With LCM = 4, h = 4/r = 2 , k= 4/s = 3 , and l= 4/r = 8 Enclose the new triple (h,k,l) in parentheses: (238) This notation is called the Miller Index. What is the designation of the top face of the unit cell in Miller Index notation?

* Note: If a plane does not intercept an axes (I.e., it is at ), then you get 0. * Note: All parallel planes at similar staggered distances have the same Miller index.

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Families of Lattice Planes

Given any plane in a lattice, there is a infinite set of parallel lattice planes (or family of planes) that are equally spaced from each other. One of the planes in any family always passes through the origin.

Crystallographic Planes in FCC: (100)

z

The Miller indices (hkl) usually refer to the plane that is nearest to the origin without passing through it. You must always shift the origin or move the plane parallel, otherwise a Miller index integer is 1/0! Sometimes (hkl) will be used to refer to any other plane in the family, or to the family taken together. Importantly, the Miller indices (hkl) is the same vector as the plane normal!
MSE 280: Introduction to Engineering Materials
D.D. Johnson 2004, 2006-08

y
Distance between (100) planes

d100 = a
d200 = a 2

Look down this direction (perpendicular to the plane)

MSE 280: Introduction to Engineering Materials

between (200) planes

D.D. Johnson 2004, 2006-08

Crystallographic Planes in FCC: (110)

Crystallographic Planes in FCC: (111)

z Look down this direction (perpendicular to the plane)

y
Distance between (110) planes

d110 =

a 2 2

Distance between (111) planes

d111 =

a 3 3

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Comparing Different Crystallographic Planes

Distance between (110) planes a a a 2 d110 = = = 2 2 12 + 12 + 0 2

Note: similar to crystallographic directions, planes that are parallel to each other, are equivalent

-1 1

For (220) Miller Indexed planes you are getting planes at 1/2, 1/2, . The (110) planes are not necessarily (220) planes!

For cubic crystals:

Miller Indices provide you easy measure of distance between planes.

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Directions in HCP Crystals

1. 2. 3. To emphasize that they are equal, a and b is changed to a1 and a2. The unit cell is outlined in blue. A fourth axis is introduced (a 3) to show symmetry. Symmetry about c axis makes a 3 equivalent to a1 and a2. Vector addition gives a 3 = ( a1 + a2). This 4-coordinate system is used: [a 1 a2 ( a1 + a2) c]

Directions in HCP Crystals: 4-index notation

Example

What is 4-index notation for vector D?

Projecting the vector onto the basal plane, it lies between a 1 and a2 (vector B is projection). Vector B = (a 1 + a 2), so the direction is [110] in coordinates of [a1 a2 c], where c-intercept is 0. In 4-index notation, because a3 = ( a1 + a2), the vector B is 1 [112 0] since it is 3x farther out.
3

4.

a2 2a 3

In 4-index notation c = [0001], which must be added to get D (reduced to integers) D = [1123]
B without 1/3

Check w/ Eq. 3.7 or just use Eq. 3.7

Easiest to remember: Find the coordinate axes that straddle the vector of interest, and follow along those axes (but divide the a 1, a2, a3 part of vector
by 3 because you are now three times farther out!) .

Self-Assessment Test: What is vector C?

MSE 280: Introduction to Engineering Materials
D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Directions in HCP Crystals: 4-index notation

Example
Check w/ Eq. 3.7: a dot-product projection in hex coords.

Miller Indices for HCP Planes

4-index notation is more important for planes in HCP, in order to distinguish similar planes rotated by 120 o.
As soon as you see [1100], you will know that it is HCP, and not [110] cubic!

What is 4-index notation for vector D?

Projection of the vector D in units of [a1 a 2 c] gives u=1, v=1, and w=1. Already reduced integers. Using Eq. 3.7:
1 1 u = [2u 'v '] v = [2v 'u '] w = w ' 3 3

t
Find Miller Indices for HCP:
1. Find the intercepts, r and s, of the plane with any two of the basal plane axes (a1, a2, or a3), as well as the intercept, t, with the c axes. Get reciprocals 1/r, 1/s, and 1/t. Convert reciprocals to smallest integers in same ratios. Get h, k, i , l via relation i = - (h+k), where h is associated with a1, k with a2, i with a3, and l with c. Enclose 4-indices in parenthesis: (h k i l) .

1 1 1 1 u = [2(1) 1] = v = [2(1) 1] = w = w '= 1 3 3 3 3

In 4-index notation:
112 [ 1] 333

2. 3. 4. 5.

Reduce to smallest integers:

[112 3]

After some consideration, seems just using Eq. 3.7 most trustworthy.
MSE 280: Introduction to Engineering Materials
D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Miller Indices for HCP Planes

Yes, Yes.we can get it without a 3! What is the Miller Index of the pink plane?
1. The planes intercept a1, a2 and c at r=1, s=1/2 and t= , respectively. The reciprocals are 1/r = 1, 1/s = 2, and 1/t = 0. They are already smallest integers. We can write (h k i l) =

1.

The planes intercept a1, a3 and c at r=1, s=1 and t= , respectively. The reciprocals are 1/r = 1, 1/s = 1, and 1/t = 0. They are already smallest integers. We can write (h k i l) = (1 ? 1 0). Using i = - (h+k) relation, k=2. Miller Index is

1. 2. 3. 4. 5.

1. 2. 3. 4. 5.

(12 ?0)

Using i = - (h+k) relation, i=1. Miller Index is

(12 10)

(1210)

But note that the 4-index notation is unique.Consider all 4 intercepts: plane intercept a1, a2, a3 and c at 1, 1/2, 1, and , respectively. Reciprocals are 1, 2, 1, and 0. So, there is only 1 possible Miller Index is (12 10)
MSE 280: Introduction to Engineering Materials
D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

Basal Plane in HCP

Name this plane Parallel to a 1, a2 and a3 So, h = k = i = 0 Intersects at z = 1 z

Another Plane in HCP

plane = (0001)
a2 a2

a3 a1

a3 -1 in a2

+1 in a1 (1 1 0 0) plane

a1 h = 1, k = -1, i = -(1+-1) = 0, l = 0

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

z (1 1 1) plane of FCC

SUMMARY

Crystal Structure can be defined by space lattice and basis atoms (lattice decorations or motifs).
y x z (0 0 0 1) plane of HCP

Only 14 Bravais Lattices are possible. We focus only on FCC, HCP, and BCC, i.e., the majority in the periodic table.
SAME THING!*

We now can identify and determined: atomic positions, atomic planes (Miller Indices), packing along directions (LD) and in planes (PD). We now know how to determine structure mathematically. So how to we do it experimentally? DIFFRACTION.

a2 a3 a1 MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08

MSE 280: Introduction to Engineering Materials

D.D. Johnson 2004, 2006-08