Chapter 3: Fundamentals of Crystallography

ISSUES TO ADDRESS...
• What is the difference in atomic arrangement
between crystalline and noncrystalline solids?

• How are crystallographic directions and planes

named?

• Under what circumstances does a material

property vary with the measurement direction?

Chapter 3 - 1
 Levels of Atomic Arrangements in Materials
(原子排列的層次)

No order Short range order

No order (無次序)
e.g., Argon gas (氬氣) 原子
排列雜亂無序。

Short range order Long range order

© 2011 Cengage Learning Engineering. All Rights

3-2
Reserved.
 Levels of Atomic Arrangements in Materials
(原子排列的層次)
 Short-range order (SRO)短程有序排列
 A material displays short-range order (SRO), if the special
arrangement of the atoms extends only to the atoms nearest
neighbors.(原子特殊排列只延續到原子最接近的毗鄰)(~1 to 10Å ,
1Å = 10-10m)
 Water vapor
 Covalent bods between the hydrogen and oxygen atoms
 No long range order: water molecules have no special arrangement
with respect to each other
Silicate glass
Tetrahedral structure (四面
體) in silica satisfies the
requirement that four
oxygen ions be bonded to
each silicon ion (covalent
bond).
Beyond the tetrahedral Water vapor
structure, there is no special Amorphous silicate
3-3
(periodical) arrangement. glass
 Levels of Atomic Arrangements in Materials
(原子排列的層次)

 Long-range order (LRO)長程有序排列

 A material displays long-range order (SRO), if the special
arrangement of the atoms extends over much larger length
scale:~10nm to cm.(原子特殊排列可延續到較長的尺寸等級)
 A regular repetitive, grid-like pattern in 3D (規律而重覆的晶格圖案)

© 2011 Cengage Learning Engineering. All Rights

3-4
Reserved.
 Crystal structures 晶體結構

 3.2 Crystalline materials (晶體材料)

 Atoms or ions of materials that
form a regular repetitive, grid-
like pattern in three
dimensions, having long-range
order (LRO).
 Crystal structure (晶體結構)
 The manner in which atoms,
ions or molecules are spatially
arranged.
 Atomic hard-sphere model
 Lattice (晶格)
 A collection of points that
divide space into smaller
equally sized segments.
 A 3-D array of points
coinciding with atom positions.
 Crystal structures 晶體結構

 3.3 Unit cells (單位晶包)

 A subdivision of the lattice
that still retains the overall
characteristics of the entire
lattice (晶格細分，保有整個晶格
的特質).
 Parallelepipeds 平行六面體 or
prisms 稜柱體 having three
sets of parallel faces.
 Use unit cell to describe
crystal structures.
 Crystal structures 晶體結構
 3.4 Crystal systems(晶體系統)
 Many different crystal
structures
 Divide them into groups
according to unit cell
configurations using 6
parameters, called lattice
parameters.
 Lattice parameters (晶格參數)
 3 edge lengths: a, b, c
 3 interaxial angles: a, b, g

Foundations of Materials Science and Engineering, 5 th Edn. Smith

and Hashemi
Crystal structures 晶體結構

 3.4 Crystal systems(晶體系統)

 7 crystal systems

立方

六方

正方
Crystal structures 晶體結構  3.4 Crystal systems(晶體系統)
 7 crystal systems

菱方

斜方

單斜

三斜
The Fourteen Types of Bravais Lattices (shown in
unit cell)
 Crystal systems(7大晶系):
Cubic(立方), tetragonal (正方),
hexagonal (六方),
簡單立方 面心立方 體心立方
orthorhombic (斜方),
monoclinic (單斜),
rhombohedral (菱方) and
triclinic (三斜)
 Bravais lattices(14種晶格):
The fourteen possible lattices
that can be created in three
dimensions using lattice
points.

3 - 10

© 2011 Cengage Learning Engineering. All Rights Reserved.

Table 3.1 – Characteristics of the Seven Crystal
Systems

3 - 11
© 2011 Cengage Learning Engineering. All Rights Reserved.
 Crystallographic points, direction and planes
晶體學的點、方向和平面
3.5 Coordinates of points 點的座標
1.在晶格上定出點
2.以晶格軸上的晶格常數a, b, c,為單位算出該點數值作為該點的坐標後，以
逗號隔開。
例如 A點：1 a, 1b, 1c, 其座標為 1,1,1; B點: ½ a, 1b, 0c, 其座標為
½ ,1,0
晶格中的座標點隱含著晶格常數a, b, c;其數值無法由座標的數值看出。
圖中x,y,z方向皆為正向，點座標可有負向，如-1/2,1,0。

A
c

a b B
Ex 3.1

© 2011 Cengage Learning Engineering. All Rights

3 - 13
Reserved.
Ex 3.2

© 2011 Cengage Learning Engineering. All Rights

3 - 14
Reserved.
 3.6 Crystallographic directions 結晶方向
Miller indices for directions (Miller方向指數)
1. 決定方向上的起點、 終點兩點的座標
2. 將終點的座標減掉起點的座標
3. 將差去分數或化為最小整數
4. 若有負數產生，則在數字上冠上一槓來表示
4. 以中括號〔〕 將3組數字括進，如〔u v w〕(中間無逗號)
z Direction A
Two points: 0,0,0 and 1,0,1/2
1,0,1/2-0,0,0=1,0,1/2
B
1,0,1/2→2,0,1 →[201]
A
Direction B
y Two points: 0,0,0 and -1,1,1
-1,1,1-0,0,0=-1,1,1 →[111]
x
© 2011 Cengage Learning Engineering. All Rights
3 - 15
Reserved.
 Crystallographic Directions
Algorithm
z 1. Determine coordinates of vector tail, pt. 1:
x1, y1, & z1; and vector head, pt. 2: x2, y2, & z2.
2. Tail point coordinates subtracted from head
point coordinates.
pt. 2
3. Normalize coordinate differences in terms
pt. 1: of lattice parameters a, b, and c:
head y
tail

x
4. Adjust to smallest integer values
5. Enclose in square brackets, no commas
ex:
pt. 1 x1 = 0, y1 = 0, z1 = 0 [uvw]
pt. 2 x2 = a, y2 = 0, z2 = c/2
=> 1, 0, 1/2 => 2, 0, 1
=> [ 201 ]
Chapter 3 - 16
 Crystallographic Directions
z pt. 2
Example 2:
head
pt. 1 x1 = a, y1 = b/2, z1 = 0
pt. 2 x2 = -a, y2 = b, z2 = c

y
pt. 1:
x tail => -2, 1/2, 1

Multiplying by 2 to eliminate the fraction

-4, 1, 2 => [ 412 ] where the overbar represents a

negative index

families of directions <uvw>

Chapter 3 - 17
Ex 3.3

© 2011 Cengage Learning Engineering. All Rights

3 - 18
Reserved.
Ex 3.4

© 2011 Cengage Learning Engineering. All Rights

3 - 19
Reserved.
Miller indices for direction 方向指數注意要點
• Directions are vectors, a direction and its negative are not identical in a given
coordinate system . Miller方向指標有方向性(在一個給定的座標系統中)。
• E.g., [100][100]. The same line, but opposite direction in a given coordinate sys.
• A direction and its multiple are identical.
• E.g., [100] is the same direction as [200].
• Certain groups of directions are equivalent in a specific crystal structure. 在特定的
結晶結構中，某些方向的群集有等效性
• [100] is [010] if redefining coordinate system
• Directions of a form (方向族): Group of equivalent directions <u v w>

重新定義座標

© 2011 Cengage Learning Engineering. All Rights

3 - 20
Reserved.
Miller indices for Hexagonal unit cells 六方晶系的方向
和面指數
• Direction
• 先用Miller指數法定出3指數〔h’ k’ l’〕再用後述公式轉變成4指數
〔h k i l〕
h＝1/3〔2h’－k’〕；
k＝1/3〔2k’－h’〕；
i＝－1/3〔h’＋k’〕；
l＝l’ -a1

• Plane -a3
• 方法和前面的Miller指數法相同，不過多出一個座標軸a3

3 - 21
© 2011 Cengage Learning Engineering. All Rights Reserved.
Drawing HCP Crystallographic Directions (i)

Algorithm (Miller-Bravais coordinates)

1. Remove brackets
2. Divide by largest integer so all values
are ≤ 1
3. Multiply terms by appropriate unit cell
dimension a (for a1, a2, and a3 axes)
or c (for z-axis) to produce
projections
4. Construct vector by placing tail at
origin and stepping off these
projections to locate the head

Chapter 3 - 22
Drawing HCP Crystallographic Directions (ii)
• Draw the [1 2 13] direction in a hexagonal unit cell.
Algorithm a1 a2 a3 z
1. Remove brackets -1 -2 1 3
1 2 1
[1213] 2. Divide by 3 - - 1
s 3 3 3
3. Projections

4. Construct Vector
start at point o
proceed –a/3 units along a1 axis to point p
p –2a/3 units parallel to a2 axis to point q
r q a/3 units parallel to a3 axis to point r
c units parallel to z axis to point s

[1213] direction represented by vector from point o to point s

Chapter 3 - 23
Determination of HCP Crystallographic Directions (ii)
Algorithm
1. Determine coordinates of vector tail, pt. 1:
x1, y1, & z1; and vector head, pt. 2: x2, y2, & z2.
in terms of three axis (a1, a2, and z)
2. Tail point coordinates subtracted from head
point coordinates and normalized by unit cell
dimensions a and c
3. Adjust to smallest integer values
4. Enclose in square brackets, no commas,
for three-axis coordinates
5. Convert to four-axis Miller-Bravais lattice
coordinates using equations below:
1 1
u= (2u¢ - v ¢) v = (2v ¢ - u¢)
3 3
t = -(u +v) w = w¢
6. Adjust to smallest integer values and
enclose in brackets [uvtw]
Chapter 3 - 24
Determination of HCP Crystallographic Directions (ii)
Determine indices for green vector
Example a1 a2 z
1. Tail location 0 0 0
Head location a a 0c
2. Normalized 1 1 0
3. Reduction 1 1 0
4. Brackets [110]
5.
Convert to 4-axis parameters
1 1 1 1
u = [(2)(1) - (1)] = v = [(2)(1) - (1)] =
3 3 3 3
1 1 2
t = -( + ) = - w =0
3 3 3
6. Reduction & Brackets

1/3, 1/3, -2/3, 0 => 1, 1, -2, 0 => [ 1120 ]

Chapter 3 - 25
 Ex 3.5

© 2011 Cengage Learning

Engineering. All Rights Reserved. Chapter 3 - 3 -
3.7 Crystallographic planes 結晶平面

Miller indices of planes ( h k l )

1.決定某一面與3個座標軸交點的截距，如果該面通過原點，則將原點移到別
點
2.取該3個座標軸交點截距的倒數
3.將這組數字去分數，但不要化為最小整數
4.以小括號 ( ) 將3組數字括進，如( h k l )；負數在數字上方加一槓表示。

3 - 27
© 2011 Cengage Learning Engineering. All Rights Reserved.
 Crystallographic Planes
• Miller Indices: Reciprocals of the (three) axial
intercepts for a plane, cleared of fractions &
common multiples. All parallel planes have
same Miller indices.

• Algorithm
1. Read off intercepts of plane with axes in
terms of a, b, c
2. Take reciprocals of intercepts
3. Reduce to smallest integer values
4. Enclose in parentheses, no
commas i.e., (hkl)

Chapter 3 - 28
 Crystallographic Planes
z
example a b c
1. Intercepts 1 1  c
2. Reciprocals 1/1 1/1 1/
1 1 0
3. Reduction 1 1 0 y
a b
4. Miller Indices (110)
x
z
example a b c
1. Intercepts 1/2   c
2. Reciprocals 1/½ 1/ 1/
2 0 0
3. Reduction 2 0 0
y
4. Miller Indices (100) a b
x
Chapter 3 - 29
 Crystallographic Planes
z
example a b c c
1. Intercepts 1/2 1 3/4 ·
2. Reciprocals 1/½ 1/1 1/¾
2 1 4/3 · y
·
3. Reduction 6 3 4 a b

4. Miller Indices (634) x

Family of Planes {hkl}

Ex: {100} = (100), (010), (001), (100), (010), (001)

Chapter 3 - 30
 Ex 3.6

© 2011 Cengage Learning

Engineering. All Rights Reserved. Chapter 3 - 3 -
 Ex 3.7

© 2011 Cengage Learning

Engineering. All Rights Reserved. Chapter 3 - 3 -
 Miller indices of planes 平面指數注意要點
• Planes and their negatives are identical.
• E.g., (010)=(010).
• Planes and their multiples are not identical.
• Planner density and planner packing fraction are different.
• In cubic systems, a direction and a plane are perpendicular if they have the same
indices. 如果方向和平面有相同的指數，兩者互相垂直
• Certain groups of planes are equivalent. 某些平面的群集有等效性
• Planes of a form (平面族): Group of equivalent planes {h k l}
z
c

(010) (010)

y
b
a
x © 2011 Cengage Learning Engineering. All Rights
3 - 33
Reserved.
 Crystallographic Planes

Adapted from Fig. 3.7, Callister

& Rethwisch 9e.

Chapter 3 - 34
Miller indices for Hexagonal unit cells 六方晶系的方向
和面指數
• Direction
• 先用Miller指數法定出3指數〔h’ k’ l’〕再用後述公式轉變成4指數
〔h k i l〕
h＝1/3〔2h’－k’〕；
k＝1/3〔2k’－h’〕；
i＝－1/3〔h’＋k’〕；
l＝l’ -a1

• Plane -a3
• 方法和前面的Miller指數法相同，不過多出一個座標軸a3

3 - 35
© 2011 Cengage Learning Engineering. All Rights Reserved.
 Crystallographic Planes (HCP)
• In hexagonal unit cells the same idea is used
z

example a1 a2 a3 c
1. Intercepts 1  -1 1
2. Reciprocals 1 1/ -1 1
1 0 -1 1 a2

3. Reduction 1 0 -1 1
a3

4. Miller-Bravais Indices (1011) a1

Adapted from Fig. 3.8,

Callister & Rethwisch 9e.

Chapter 3 - 36
 Ex 3.8

© 2011 Cengage Learning

Engineering. All Rights Reserved. Chapter 3 - 3 -
 Crystallographic Planes
• We want to examine the atomic packing of
crystallographic planes
• Iron foil can be used as a catalyst. The
atomic packing of the exposed planes is
important.
a) Draw (100) and (111) crystallographic planes
for Fe.
b) Calculate the planar density for each of these
planes.

Chapter 3 - 38
 Crystal structures 晶體結構

 Crystalline materials (晶體材料)

 Atoms or ions of materials that form a regular
repetitive, grid-like pattern in three dimensions
 Single crystal (單晶體):
 A crystalline material consists of only one large
crystal.
 The periodic and repeated arrangement of atoms
extends throughout the entirety of the specimen.

Silicon single crystal

© 2011 Cengage Learning Engineering. All Rights
3 - 39
Reserved.
 Crystal structures 晶體結構

3.9 Polycrystalline material (多晶體):

 A crystalline material consists of many small crystals with varying
orientations in space (由許多具有不同方向性的晶體組成)
 The smaller crystals are known as grains (晶粒)
 The borders between crystals are known as grain boundaries (晶界)

Polycrystalline stainless steel

3 - 40
 Crystal structures 晶體結構

3.10 Anisotropy (異向性)

 The directionality of properties is termed anisotropy (材料性質若與晶體結
晶方向有關稱為異向性)
 Associated with the variance of atomic or ionic spacing with
crystallographic direction.

3 - 41
 Crystal structures 晶體結構

3.10 Anisotropy (異向性)

 Substance in which measured properties are independent of the
direction of measurement are isotropic (等向性)
3.11 Noncrystalline solids (非結晶固體)
 Noncrystalline solids lack a systematic and regular arrangement
of atoms over relatively large atomic distances.
 exhibits only a short-range order (SRO) of atoms or ions (原子特
殊排列只存在短程有序排列)
 Also called amorphous (非晶質) materials.

3 - 42
Crystalline and noncrystralline materials
Crystalline materials...
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Adapted from Fig. 3.11(a),
Callister & Rethwisch 9e.

Si Oxygen
Noncrystalline materials...
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.11(b),
Callister & Rethwisch 9e.

Chapter 3 - 43
Chapter 3: Atomic and Ionic Arrangements

Figure 3.4 - Classification of Materials Based on the

Type of Atomic Order

3 - 44
© 2011 Cengage Learning Engineering. All Rights Reserved.
 Summary
• Atoms may assemble into crystalline or
amorphous structures.
• Crystallographic points, directions and planes are
specified in terms of indexing schemes.
Crystallographic directions and planes are related
to atomic linear densities and planar densities.
• Materials can be single crystals or polycrystalline.
Material properties generally vary with single crystal
orientation (i.e., they are anisotropic), but are generally
non-directional (i.e., they are isotropic) in polycrystals
with randomly oriented grains.

Chapter 3 - 45