TF1203 Pengantar Struktur & Sifat Material

Struktur Kristal
Prof. Dr. Ahmad Nuruddin
Dr. Adhitya Gandaryus Saputro
Dr. Muhammad Haris Mahyuddin
Dr. Muhammad Iqbal
Different Forms of Solid Materials
• A crystalline solid has a ordered structure, consisting of a
periodic array of atoms over a large region.
• At long range length scales, each atom is related to every other
equivalent atom in the structure by translational or rotational
symmetry
Example: quartz, silicon, NaCl

• A polycrystalline solid is composed of an aggregate of many

small single crystals with varying size and orientation.
• Polycrystalline solid have high degree of order over atomic
and/or nanometer scales
•Grains (small crystals) are separated by grain boundaries
Example: most metals

• A amorphous solid does not exhibit any sort of regularity. It’s

made up of randomly orientated atoms, ions, and/or molecules
• A amorphous solid has order only within a few atomic
dimensions, therefore it has short range order but no long
range order
Example: glass, plastic, amorphous silicon (great solar material)
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 Single crystal
Single crystal: a monocrystalline solid whose periodic and
repeated arrangement of atoms is perfect, or extend
throughout the entire specimen without interruption.

Silicon

7
In semiconductor manufacturing, wafer fab processes usually require a sub-Class 1 to Class 10 cleanroom, while
assembly processes prior to encapsulation of the die require a Class 10K cleanroom. A class 100K cleanroom is all
that post-encapsulation assembly and test processes typically require.
Why most materials prefer periodic
arrangements (crystalline)?
 Crystalline Structure

Mineral Molecules (SEM) Structure

Pyrite-FeS2

ZnO
 Energy and Packing
• Non dense, random packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

• Dense, ordered packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

Dense, ordered packed structures tend to have

lower energies.
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1D: lattice+basis = Periodic crystal structure
2D lattices
3D lattices
Unit cell
Number of Atoms per Unit Cell

Cubic

• Corner posi4on = 1/8 atom

• Face posi4on = 1/2 atom
• Center posi4on = 1 atom
Simple Cubic
Body-Centered Cubic

How many atoms/unit cell ?

Atomic coordinate?
Face-Centered Cubic

How many atoms/unit cell ?

Atomic coordinate?
Hexagonal

How many atoms/unit cell ?

Define the unit cell !
Example: CsCl
Lattice type? SC/FCC/BCC?

How many atoms/unit cell ?

Define the unit cell !

Atomic Radius versus Lattice Parameter

closed-packed direction
 Relation lattice constant (a) & atomic radius (r)

Body center-cubic (BCC) Face center-cubic (FCC)

a a 4r

a=4r/√3 a=4r/√2
a a
Coordination Number
Packing Factor

BCC
Packing Factor

FCC
Atomic Packing Factor
 Hexagonal close-packed (HCP)

(2/3, 1/3, 1/2)

Ideal HCP: c/a=1.633

How many atoms/unit cell ? Define the unit cell !

Coordination number?
 Metals: packed as efficiently as possible

Indicator for pure metallic vs mixed bonding

 Allotropic or Polymorphic Transformations
Allotropy: pure element

Polymorphism: compound
ex. ZrO2: Zirconia
Monoclinic (~25oC) —> tetragonal (1170oC) —> cubic (2370oC)

Brittle —>Volume expansion—> crack

Adding 8 mol% Y2O3 —> Stabilize in cubic phase =YSZ
Points - Directions - Planes
Points

Right-handed coordinate system

Directions [hkl]

1. No fractions
2. [hkl] = direction
3. negative hkl = …
4. <hkl> = family of
direction
5. negative & positive
directions are not
identical !
6. A direction and its
multiple are identical
!
Directions [hkl]
Directions [hkl]

Ex. equivalent directions

Planes (hkl)
Planes (hkl)

A = (111)
B = (210)
C = (0-10)
Planes (hkl)

Indexing Nega,ve Planes

Planes (hkl)
Planes (hkl)
Planes (hkl)
Hexagonal: 3 vs 4
Close-packed planes
HCP (0001) ABAB stacking
FCC (111) ABC stacking
 Interstitial sites
Locations between the “normal” atoms or ions in a crystal
into which another-usually different-atom or ion is placed.

• Cubic site: An interstitial position that has a coordination

number of 8. An atom or ion in the cubic sites touches 8
other atoms or ions.

• Octahedral site: An interstitial position that has a

coordination number of 6. An atom or ion in the cubic
sites touches 6 other atoms or ions.

• Tetrahedral site: An interstitial position that has a

coordination number of 4. An atom or ion in the cubic
sites touches 4 other atoms or ions.
Interstitial sites
Ceramic
 Next: ‘Ceramic Type’ Bonding
• Bonding:
-- Mostly ionic, some covalent.
-- % ionic character increases with difference in
electronegativity.
• Large vs small ionic bond character:

CaF2: large
SiC: small
 ‘Ceramic Type’ Crystal Structures
The basics:

• the crystal is composed of electrically charged ions

• cations are positively charged
•anions are negatively charged (having accepted electrons from
the cations)

The crystal structure is determined by:

• the magnitude of the electrical charge on the component ions

the crystal must be electrically neutral, the chemical formula
is balanced reflecting this

• the relative sizes of the cations and anions

the number of stable configurations is limited
 NaCl: AX

+1 vs -1

FCC + octahedral site

= FCC + NaCl basis

 KCl (CaCl Structure): AX

APF?

= SC + KCl basis
Zinc Blende Structure: AX
Zn2+ : S2-

FCC + tertahedral sites

= FCC + ZnS basis

Fluorite Structure: AX2
Ca+2 : 2F-
Ca-8 : F-4 coordinations
FCC + tetragonal sites

= FCC + CaF2 basis

Perovskite Structure: ABX3

SC + face-centered + body-centered

How many atoms?

= SC + CaTiO3 basis —> ?
Covalent
 Diamond Cubic
Si,Ge,α-Sn,C
Constraints: directional bonds + coordination number
sp3 —> Tetrahedron

=FCC + 2C basis

How many atoms?

APF?
Diamond Cubic: APF
X-ray Diffraction
 X-Ray Diffraction:
How to determine crystal structure
z z z
c c c

y(110) y y
a b a b a b
Intensity (relative)

x x x (211)

(200)

Diffraction angle
2
Diffraction pattern for polycrystalline -iron (BCC)
[Link]
 TF-4301
Teknik Karakterisasi
Material

Dr. Suyatman
yatman@[Link]

Rare Earth Magnetic

Materials

Doctor (Institute National Polytechnique de Grenoble, France)

Master (Tohoku University, Japan)
 Intro to X-Ray Diffraction

• Diffraction gratings must have spacings comparable to

the wavelength of diffracted radiation.
• Can’t resolve spacings  
• Spacing is the distance between parallel planes of
atoms.
 X-ray diffraction
Consider two x-rays:

Two waves (1 and 2) that have the same wavelength (λ) and remain in phase after a
scattering event such that waves 1’ and 2’ constructively interfere with one other.
Constructive interference can only happen if wave 2 has traveled n*λ greater distance than
wave 1, where n=0,1,2,3,…
For example, atomic planes
Bragg’s Law

sin ✓=
2 dhkl

> ✓ d
 X-ray diffraction
Iron

Lead

• Each crystalline material has characteristic lattice

parameters AND crystal structure. This gives every material
a unique diffraction “fingerprint”
 sin ✓=
2 dhkl

a0
dhkl = p
h 2 + k2 + l2

2 2
sin ✓= (h2 + k2 + l 2 )
4 a0

> ✓ hkl
(h2 + k2 + l 2 )
SC 1,2,3,4,5,6,8,…

FCC 3,4,8,11,12,16,…

BCC 2,4,6,8,10,12,14,16,…
 Mathematical method
Steps:

100
Mathematical method

101
10
2
Compare to Bravais lattices:
d 400 = 
2sin
a0 =d 400 h2 + k2 + l2
Transmission Electron
Microscopy (TEM)
Gambar 3.47 A TEM micrograph of an aluminum
alloy (Al-7055) sample. The diffraction pattern at
the right shows large bright spots that represent
diffraction from the main aluminum matrix grains.
The smaller spots originate from the nano-scale
crystals of another compound that is present in the
aluminum alloy. (Courtesy of Dr. JÖrg M.K.
Wiezorek, University of Pittsburgh.)