Mario@phys.ntu.edu.

tw

CRYSTALS AND LATTICE

Outline
 How is quartz different from fused silica?
 What is the difference between lattice and basis
vectors?
 How many C atoms are in one graphene unit cell?
 Construct the Wigner-Seitz unit cell for graphene.
 What are the lattice and basis vectors for
graphene?
What’s the difference between quartz
and fused silica?
 Task: How do you tell if Indy’s skull is made up of
quartz or fused silica (both SiO2)
Comparison of properties

Property Quartz (crystal) Fused Silica (amorphous)

Density 2.62g/cm3 2.2g/cm3 (lower)
Hardness 7 5.3 (lower)
Melting point 1630C Softening point 1665 C
Dielectric strength 500MV/m 40MV/m (lower)

WHY?
Elementary crystallography
 ELEMENTARY CRYSTALLOGRAPHY

6 SOLID MATERIALS

AMORPHOUS
CRYSTALLINE
(Non-crystalline)

Single Crystal Polycrystalline

Fused silica (glass)

Quartz

ordered arrangement no order

Comparison of properties

Property Crystal (ordered) Amorphous (unordered)

Density

Hardness

Melting point

Dielectric strength
 Comparison of properties

Property Crystal (ordered) Amorphous (unordered)

Density higher more empty space
Hardness higher more defects
Melting point clear transition already like liquid
Dielectric strength material property affected by geometry

Crystalline order affects fundamental properties

 Describing a crystal

 crystal has 1023

atoms per cm3
 how to describe
the position of
each atom?
 storing as xyz
file: stack of 1TB
hard drives
 Describing a crystal

 crystal has 1023

atoms per cm3
 how to describe
the position of
each atom?
 storing as xyz
file: stack of 1TB
hard drives

from earth to moon

 Better description

 break crystal into small pieces

 still
looks like original crystal (same atomic
arrangement, same distance)
 crystal is made of many identical “units”
(pieces)
 keep breaking until fragments look
different from original?
 Better description

 break crystal into small pieces

 still
looks like original crystal (same atomic
arrangement, same distance)
 crystal is made of many identical “units”
(pieces)
 keep breaking until fragments look
different from original?
 smallest unit is made of only few atoms
 crystal is a periodic (repeating)
arrangement of identical atomic units
Description of periodic structures
 what other periodic structure do we know?
 y  A  sin(kx)
Description of periodic structures
 Special part:
 “Invariant under discrete translation”
𝑦 𝑥 = 𝑦(𝑥 + Δ𝑥)
 Looks the same every 2𝜋

 We just need to worry about describing one period

Choosing a period
 what other periodic structure do we know?
 y  A  sin(kx)
 A-information about peaks
 k-related to space between peaks

 same for crystals

 basis: information about atomic units
 lattice: information about spacing between units
Task:
 Describe polyacetylene
 infinite1D chain
 1st conductive polymer

 What is the length of the shortest lattice vector in

multiples of a
a
Ways to choose basis and lattice
 lattice and basis belong together
 crystal=lattice+basis
 There are infinite combinations
lattice
Example of 1D periodic structure
 different ways of choosing basis and lattice
A k k
 y  A  sin(kx)   cos( x)sin( x)  B  sin(k1x)
2 2 2
 largerspacing k1=k/2 between units with more
complicated basis B=cos(k1x)
Outline
 How is quartz different from fused silica?
 What is the difference between lattice and basis
vectors?
 How many C atoms are in one graphene unit cell?
 Construct the Wigner-Seitz unit cell for graphene.
 What are the lattice and basis vectors for graphene?
Choosing a basis
 remember: making basis as small as possible
 1st try with graphene: only one C atom

interaction with nearest neighbors does not work with this atom
(neighbors are at different position)
Choosing a basis
 remember: making basis as small as possible
 1st try with graphene: only one C atom

interaction with nearest neighbors does not work with this atom
(neighbors are at different position)
Choosing a basis
 remember: making basis as small as possible
 2nd try with graphene: two neighboring C atom

interaction with nearest neighbors works at any position

(neighbors are always at the same position)
Choosing a basis
 remember: making basis as small as possible
 2nd try with graphene: two neighboring C atom

interaction with nearest neighbors works at any position

(neighbors are always at the same position)
The lattice
 got basis but need lattice to describe crystal
 lattice=crystal-basis

lattice
The lattice
 got basis but need lattice to describe crystal
 lattice=crystal-basis

lattice
Trick for simple primitive cell
 Wigner-Seitz construction
 start from one lattice point
lattice
 connect neighboring lattice points

 cut connecting line in half

 construct line perpendicular

 gives you unit cell

 lattice vectors have to
connect unit cells
Wigner-Seitz cells in 3D
 In 3D:
 Lines
become planes
 Same construction

fcc

bcc
 Choosing lattice vectors
 connect so that any lattice point can be reached by
combination of these “primitive” (simple) lattice vectors

x  m a  n b m and n=0,1,…

test 1 test 2 test 3 test 4

b a
b b b
a a a

cannot reach all cannot reach all works works

 several possibilities for working lattice vector
 Choosing lattice vectors
 connect so that any lattice point can be reached by
combination of these “primitive” (simple) lattice vectors

x  m a  n b m and n=0,1,…

test 1 test 2 test 3 test 4

b a
b b b
a a a

cannot reach all cannot reach all works works

 several possibilities for working lattice vector
More complicated basis
 Carbon nanotube
 lattice
depends
on tube geometry
Outline
 How is quartz different from fused silica?
 What is the difference between lattice and basis
vectors?
 How many C atoms are in one graphene unit cell?
 Construct the Wigner-Seitz unit cell for graphene.
 What are the lattice and basis vectors for
graphene?
Task
 What are the lattice vectors for graphene?

a a

a
 Geometry

B a y

a1 a a
a
y b

x
 Geometry

B a y

a1 a a
a
y b

 a  a cos(60)   a  a cos(60) 
x
a   b  
 a sin(60)    a sin(60) 
Standard description
 make basis as small as possible
 results in simplest lattice possible
 called “Bravais” lattice
Lattice and basis
 very few different Bravais lattice structures (14)
 to describe every crystal, there must be many basis
structures

• Complexity of crystal captured

through choice of basis
• can describe ANY periodic
arrangement
Finding the basis of graphene
 1st step
 choose origin

a
 Geometry

B y

a a A x
a
y

x
 Geometry

B y

a a A x
a
y

0  a cos(60) 
x A  B 
0  a sin(60) 
Summary
 crystals are periodic arrangements of atomic units
 they can be mathematically described by
 crystal=lattice vectors +basis vectors
 lattice vectors are made by linear combination of
primitive lattice vectors x  m  a  n  b