Introduction to X-ray diffraction

and crystallography
Dr. Shao-Ju Shih ()

Brief CV of the instructor

Education
PhD. Materials, University of Oxford, UK
Nanometre-scaled structural studies of strontium titanate by electron microscopy and microanalysis

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Work experience
Research associates, Materials Science and Engineering, Case Western Reserve
University, USA
Characterization of the cathode and electrolyte interfaces for solid-oxide-fuel-cell applications (with Rolls-Royce)

Research Assistant, Materials, University of Oxford, UK

Characterization of ceria-based nanoparticles

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(with)

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(800-900oC)(LTCC)

(180-250oC)

GSM/DCS/PCS RF front
end module

Cell stack developed

by Rolls-Royce

Have you ever played LEGO bricks?

Flowers

Bus
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LegoLand

The Objects in the Real World

Are there any brick to

form the whole objects in
the world?

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Bus

Land

Course Details

Course No: TX5004701

Course Title: X-Ray Diffraction and Crystallography

Time slots: Tue 13:20-16:20

Classroom: TR214

Instructor

Dr. Shao-Ju Shih E1-101-2 (02)2730-3716

Teaching assistant

Office

Telephone
Office

E-mail

Office hours

shao-ju.shih@mail.ntust.edu.tw Fri 8:30-10:20

Telephone

E-mail

Work

See Syllabus

Course books:

Elements of X-Ray Diffraction 3rd Ed, written by B. C. Cullity and S. R. Stock, Pearson Education International, New Jersey
(2001) (ISBN: 0-13-178818-3) ()

Reference books:

1. X written by and , , (1996) (ISBN: 957-989541-4)

2. The Basics of Crystallography and Diffraction written by C. Hammond, Oxford University Press, Oxford (2001) (ISBN: 0198-50552-3)
3. Space Groups for Solid State Scientists written by A. M. Glazer and G. Burns, Academic Press, (1990) (ISBN: 0-12-1457613)
4. Crystallography and Crystal defects written by A. Kelly, G. W. Groves and P. Kidd, John Wiley & Sons, West Sussex (2000)
(ISBN: 0-471-72044-5)

Textbook and Reference books

Space Groups for Solid State Scientists (74 USD from Amazon)

The Basics of Crystallography and Diffraction (72 USD from Amazon)

Elements of X-Ray Diffraction

(~1020 NTD from)
6

Course Details Cont.

Course description

The first part of the course focuses on crystallography. Based on the

understanding of the crystal structure, for the second part, students will
study the theory of X-ray diffraction and use the theory to analyze the
crystal structure. The details of the course outline are listed below.

Course goals

This course covers the basic theories of crystallography and X-ray

diffraction, X-ray diffractometer, crystal structure analysis and experiments.
After this course, students should be able to understand the classification
of crystallographic structure materials and index the crystal structure using
X-ray diffractometer (i.e. to become a user).

Crystal and Materials

Amorphous: The atoms are arranged in a
random way (e.g. glasses and some liquid))

Crystalline: The atoms are arranged in a

regular pattern, and there is a smallest
volume element (called unit cell) that by
repeating in 3-D for the crystal

Ionic Bonding Cont.

Energy minimum energy most stable

Energy balance of attractive and repulsive terms

EN = EA + ER =
Repulsive energy ER

A
r

B
rn

Ps: n~8

Interatomic separation r

Net energy EN
Adapted from Fig. 2.8(b),
Callister & Rethwisch
8e.

Attractive energy EA
9

Energy and Packing

Non dense, random packing

Energy
typical neighbor
bond length

typical neighbor
bond energy
Dense, ordered packing

Energy
typical neighbor
bond length
typical neighbor
bond energy

Dense, ordered packed structures tend to have

lower energies.
10

Materials and Packing

Crystalline materials...
atoms pack in periodic, 3D arrays

typical of:

-metals
-many ceramics
-some polymers

crystalline SiO2
Adapted from Fig. 3.23(a),
Callister & Rethwisch 8e.

Noncrystalline materials...

Si

Oxygen

atoms have no periodic packing

occurs for:
-complex structures

-rapid cooling
"Amorphous" = Noncrystalline
Note: About 95% of the solid materials can be described as crystalline.

11

noncrystalline SiO2
Adapted from Fig. 3.23(b),
Callister & Rethwisch 8e.

Polymorphism

Two or more distinct crystal structures for the same

material (allotropy/polymorphism)
iron system

titanium
, -Ti
carbon
diamond, graphite

liquid

1538C
BCC

-Fe

Delta-Ferrite

1394C

FCC

-Fe

Austenite

912C
BCC

12

-Fe

Ferrite

Relationship between Electronic Products

and Materials Structure
Mobile Phone

Multi-layer ceramic
capacitor (MLCC)

Scanning electron microscopy

(SEM) image

100m

Focused ion beam (FIB)

10 m
13

Transmission electron
microscopy (TEM)
image

5 nm

High resolution TEM

(HRTEM) image

1 nm

Preview of Crystallography

Crystal-comprised of two components

-Lattice
-Basics of atoms

Description of crystallographic elements

-Point symmetries and point groups
-Centering
-Bravais lattices
-Glide and screw axis symmetries
-Space groups

Get an idea to use International Tables and software for

crystallography
14

Course Structure
Crystallography
See Syllabus

15

3-D Display for Point Groups

422

6/m

Ref: Marc De Graef, A Novel way to represent the 32 crystallographic point groups 1998
16

Diffraction Techniques
Selected area electron diffraction (SAED)
[1 0 3]
[0 0 1]

38,000,000 NT=
~1,200,000 USD

17

Diffraction Techniques
Electron backscatter diffraction (EBSD)

18

Diffraction Techniques
X-ray diffraction (XRD)

Sample

XRD pattern
19

Course Structure
See Syllabus

20

Workload
Midterm exam

30%

Final exam

40%

Homework and report

20%

Attendance

10%

Total

100%

Extra bonus: To answer questions (3-5%)

21

How to Log-in Moodle System

22

How to Log-in Moodle System Cont.

Student ID

Password
23

How to Log-in Moodle System Cont.

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Statement and Expectations

You are expected to read all materials by yourself.

However, you are encouraged to form small study groups
to discuss the textbooks and the lecture slides.

You may discuss general approaches to homework

problems with your group members. However, the
homework solution represents your own individual work.

If homework problems are discussed with other students,

you need to print their names in front of your homework
to acknowledge their contributions.
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Statement and Expectations Cont.

You must work alone during the exams. All exams will be in class.
The midterm exam covers the crystallography part and will be
closed book; the final exam covers all parts in this course (i.e.
crystallography and x-ray diffraction) and will be close book.
Calculators are allowed to be used in the exams, but programmable
calculators must be cleared of programs before entering the
examination room. Discussion or talk with other students during
the exam will be considered as cheating and plagiarism.

Any student who provides information to another student during

the exam is as guilty as the student who receives the information.
This behavior is forbidden and will deteriorate your final score.

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Find Your Group Members

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