Crystallography, Symmetry and Defects of Materials

Course Code: MSE8013

Course Time: 2022/2023 Semester A
Course Duration: 13 weeks (29 August 2022 – 21 November 2022)

Lecturer: Dr. Dangyuan LEI

• Room: R7125
• Phone: 3442 2487
• Email: dangylei@cityu.edu.hk

Tutors: Mr Yang FU / Miss Xue MA

• Room: Y2440, AC1
• Phone: 6465 7596
• E-mail: Yang.Fu / xuema3-c@my.cityu.edu.hk 1
Course description
• Introduces the fundamentals of crystallography,
symmetry, bonding and defects in materials. It explores
the relationship between crystal symmetry and the
directional properties of materials, studies atomic
construction, arrangement and binding forms in typical
crystals, and discusses the types of structural defects
and their influence in the properties of materials.
• Deepens the understanding on how the macroscopic
behaviours of materials originate from fundamental
crystallography, symmetry, bonding and microstructures.
• Stresses physical concepts and fundamental
understanding assisted by mathematical formalism.
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Course Intended Learning
Outcomes (CILOs)
On successful completion of the course, students are
expected to be able to:
• Recognize the fundamentals of crystallography, crystal
structure such as lattices and planes, crystal symmetry,
point groups, and symmetry operations.
• Recognize the principles of Bragg’s law, Fourier analysis,
reciprocal lattice, Brillouin zone, structure factor, Ewald
sphere, typical diffraction methods (X-ray, electron and
neutron diffraction), and be able to relate them to the
crystal structure determination.
• Classify crystal structures according to atomic
arrangement and binding forms; Describe the bonding
energy;
• Understand the fundamentals of point defects and their
effects in some important properties of crystals, such as
electrical conductivity of semiconductors, optical
absorption and emission properties of crystals with
impurities or imperfections (colour centres).
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Teaching and Assessment
• Teaching Pattern:
• Lectures 2 hours/week
• Tutorials 1 hour/two weeks (starting from Week 3)
• Assessment:
• Final Exam: 50% (exam duration: 2 hours)
• Course work: 50% (30% for assignments and 20% for 1 mid-term test)
• The scope of mid-term test and final exam:
• Topics presented in lecture notes, problems discussed in tutorials, and
related content in the recommended reference books.

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Reference Books
 C. Kittle, “Introduction to Solid State Physics”, 8th Edition, John Wiley & Sons
Inc. (2005) (QC176.K57)
 N. W. Ashcroft and N. D. Mermin, “Solid State Physics”, Holt, Rinehart and
Winston (1976)
 Robert E. Newnham, “Properties of Materials: Anisotropy, Symmetry,
Structure”, Oxford University Press (2004)
 M. D. Graef and M. E. McHenry, “Structure of Materials: An Introduction to
Crystallography, Diffraction and Symmetry”, Cambridge University Press (2007)
 C. A. Wert and R. M. Thomason, “Physics of Solids”, McGraw-Hill book
Company (1970) (QC176.W45)

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What are your expectations of
MSE8013?
•A
•B

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 Course content
 A general introduction

 Structure and symmetry of the crystal

 Wave diffraction and the reciprocal lattice

 Crystal binding

 Point defects

 Dislocations, elastic constant, and crystal vibration

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Materials
 A material is a substance or mixture of substance that is
needed for doing or creating something (that is useful).
 Materials can be pure or impure, living or non-living matter.
 Materials can be classified based on their physical and
chemical properties (see next slide), or on their geological
origin or biological function.
Meta-materials (structure resonance)

 More than 300,000 kinds of materials (most are man-made

with natural materials or artificial materials such as meta-
materials and meta-surfaces) 8
Categories of Material
 Property (conventional)
Metal, semi-conductors, ceramics, polymers, composites

 Applications
Aerospace, biomedical, electronic, magnetic, photonic,
structural, electrical…

 Structure
Crystalline, polycrystalline, non-crystalline, quasi-crystalline …

 Scale
Macroscopic, micro/nanoscale, mesoscopic, atomic scale…

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Materials Science
 Materials science is the discovery and design of new materials,
particularly solids. It is an interdisciplinary field.

 The basis of materials science involves studying their structures,

properties, processing and performance, mainly focusing on the
structure of materials and relating them to their properties (see
the example in next slides).
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Structure-Property Relationship: Example 1
Diamond Graphite Carbon Nanotube Graphene
 Natural hardest material  Natural soft material  Superconductivity  Single atomic layer
 Perfect Insulator  Good conductor  Ultrahigh strength  Semi-metal
 Perfect grinding material  Solid lubricant (sliding)  Ultrahigh hardness  Electron transport
 Transparent material  Non-transparent  Thermal conductor  Ultralight weight

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A phase-change material: vanadium dioxide
 Resistance-temperature relation  Structural change

 Optical transmission hysteresis

 Overview of smart properties:
2.1
 Insulator-to-metal phase transition at 67 ⁰C
Transmission intensity (a.u.)

2.0
 Structure change related lattice vibration
1.9
  Several orders change in electrical resistivity
1.8
 Applications: non-volatile memory, nanoscale data
1.7 Heating storage, switching device for photonic technologies
Cooling
1.6
40 50 60 70 80 90
 A crucial parameter: thermal hysteresis width
Temperature T (C) (corresponding to the phase-transition energy)
Why materials science so important
Directly affects human culture as tools

Information
Revolution
Electrons
Photons

 The advancement of scientific research in many times relies on

the invention of new materials with novel properties.

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The Meaning of “Structure”
 A structure is an arrangement and organization of inter-related
elements in a material object or system.
 Roughly means how atoms, molecules or unit cells aggregate.
Buildings

Macroscopic

PLZT hot- PLZT

Microscopic pressed regularly
sintered
(grains, grain
boundary …)

Different structural features

Atomic
(symmetry,
bonds …)

Diamond (sp3) Graphite (vdW) C-nanotube Graphene

(sp2) (sp2)
Subatomic
(free electron)
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The Meaning of “Symmetry”
 Symmetry refers to the characteristics that is invariant under
some transformations, including translation, reflection,
rotation, or scaling.

Translation symmetry Reflection symmetry Rotation symmetry

A fractal-shaped snowflake has reflectional

symmetry, rotational symmetry and self-
similarity (scaling symmetry).

 The structural symmetry of a material often relates to its

physical properties such as transport properties,
piezoelectricity, elasticity, magnetism, optical properties, etc.
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Crystal
 A crystal is a solid material whose constituents are arranged in a
highly ordered microscopic structure, forming a crystal lattice that
extends in all directions.
 The scientific study of crystals and crystal formation is known as
crystallography.
 Examples of large crystals include snowflakes, diamonds, salt
rock, etc.

snowflakes diamonds salt rock

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Why we focus on crystal (1)
 The strict study of solid state physics began with the discovery of
the x-ray diffraction patterns of crystals and the publication of a
series of elegant calculations on crystal properties and electronic
properties (such as band structures).
 The extended field is known as condensed matter physics
(macroscopic and microscopic physical properties of matter, i.e.
"condensed" phases), which is one of the largest and most
vigorous areas in modern physics.

X-ray diffraction of crystal

(later electron diffraction
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and neutron scattering)
Why we focus on crystal (2)
 The important electronic properties of solids are best expressed
in crystals. Thus, the properties of most semiconductors depend
on their crystalline structure of the host, essentially because
electrons have short wavelength components that respond
dramatically to the regular periodic atomic order of the specimen.
 We will study the relationship between the properties of solid
materials and their structure and symmetry of atomic arrangement.
Photons in a
Electrons in a crystal
photonic crystal

• Surface plasmon polaritons in a plasmonic crystal

• Surface phonon polaritons in a phononic crystal
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Magic colors of the Lycurgus cup

The Lycurgus Cup is a 4th-century AD Roman glass cage TEM image of a Ag0.7Au0.3 nanoparticle
cup, which appears green when viewed in the reflected in a sample of the Lycurgus cup.
light but red in the transmitted light. (Wikipedia) Archaeometry 32, 33 (1990)

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Gold nanoparticles of 5-100 nm in solution (Voila Scientific)
Localized surface plasmon resonance (LSPR)

Localized surface plasmon excitation & electric near-field Murray et al, Adv. Mater. 19, 3771-3782 (2007)
distribution in a Au nanoparticle

Extraordinarily large optical absorption cross-section at the LSPR wavelength

Absorption and Scattering of Light by Small Particles, C. Bohren and D. Huffman, Wiley-VCH (1998) 20
Physics of localized surface plasmons
A spherical particle (radius r, dielectric constant εm) in a
medium of ε in a uniform, static electric field, Rayleigh
approximation gives the polarizability α

Under Fröhlich condition, Re[εm(ω)] = -2ε, α experiences a

resonance, leading to scattering & absorption enhancement:

Material, size, shape and environment all matter!

50 nm

Plasmon resonance based molecular nanoruler 21

Anker et al, Nat. Mater. 7, 442-453 (2008)
Small-group open discussions:
The structure-property-performance relationship

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