Course Identification

Introduction to X-ray Absorption Fine Structure Spectroscopy
20242082

Lecturers and Teaching Assistants

Prof. Anatoly Frenkel
N/A

Course Schedule and Location

2024
Second Semester
Monday, 09:15 - 11:00, FGS, Rm C

Tutorials
Monday, 17:00 - 18:00,
08/04/2024
08/07/2024

Field of Study, Course Type and Credit Points

Chemical Sciences: Lecture; Core; 3.00 points

Comments

N/A

Prerequisites

No

Restrictions

15

Language of Instruction

English

Attendance and participation

Required in at least 80% of the lectures

Grade Type

Pass / Fail

Grade Breakdown (in %)

20%
20%
60%
Independent project

Evaluation Type

Final assignment

Scheduled date 1

N/A
N/A
-
N/A

Estimated Weekly Independent Workload (in hours)

1.5

Syllabus

Introduction to X-ray Absorption Fine Structure spectroscopy

X-ray absorption fine structure (XAFS) spectroscopy is a premier technique for studying the local structure, electronic properties and dynamics in a large variety of functional materials, ranging from catalysts to battery materials to novel metal organic frameworks to quantum dots and nano-actuators. The primary topic of this course is to teach participants the foundations of XAFS technique and its many applications to different fields. The course will include lectures, software demonstrations, hands-on data analysis and problem-solving sessions. In the last two lectures, we will discuss topics of interest to all course participants and develop strategies for incorporating XAFS analysis in their research programs. The course instructor has 30 years of experience in application of XAFS to a broad range of materials and contributed new methods for data analysis and modeling. Target enrollment: 10 students minimum, 30 – maximum.

Grading

60% Independent project: data analysis and interpretation of the results (evaluated based on the project materials submitted in the end of the course)

20% Presentation of the project results (evaluated based on the 15 min presentation on the last day of the course)

20% Data analysis report (manuscript-style, 5 pages, maximum – 5 figures)

Tentative syllabus:

 Theory of XANES and EXAFS; Synchrotron sources, beamlines and endstations; Details of XAFS experiment; Methods of data analysis: XANES and EXAFS; Advanced data analysis methods (machine learning, reverse Monte-Carlo, molecular dynamics – assisted analysis etc.); Examples and applications.

 

Date

Lecture

Practical session

1

Introduction to the course and overview of X-ray absorption spectroscopy 

 

2

Fundamentals of synchrotron radiation; synchrotron sources, beamlines and endstations 

 

3

X-ray absorption spectroscopy: data processing        

Software demonstration (Demeter/Athena and Larch) 

4

Theory of X-ray absorption near edge structure (XANES)        

Software demonstration (FEFF10 and CORVUS) 

5

Theory of extended X-ray absorption fine structure (EXAFS) 

 Software demonstration (Demeter and Artemis) 

6

EXAFS data analysis and modeling 

 Software demonstration (Demeter and Artemis) 

7

Problem solving methods: analysis of XANES experiments with heterogeneous mixtures and time-resolved spectra                                  

 Demonstration (Athena) 

8

Problem solving methods: analysis and modeling of monometallic nanoparticles        

 Demonstration (Artemis) 

9

Problem solving methods: analysis and modeling of bimetallic nanoparticles 

 Demonstration (Artemis) 

10

Introduction to independent research using XANES and EXAFS; description of individual projects; distribution of individual or group projects (depending on the enrollment)

Problem solving practicum and work on independent research project 

11

Multiple scattering EXAFS analysis 

Problem solving practicum and work on independent research project 

12

Determination of bond length disorder using EXAFS: temperature dependence, Einstein and Debye models, and their applications for problem solving)         

Problem solving practicum and work on independent research project 

13

Pitfalls and caveats of EXAFS experiments, analysis and interpretation of the results; Overview of advanced topics: multimodal, operando characterization; neural network-based analysis, molecular dynamics-EXAFS, Reverse Monte Carlo-EXAFS, dedicated beamlines for operando research in the US and worldwide; application for beamtime at major synchrotron; additional resources, and where to go for help. 

Work on independent research project and preparation of the write-ups and presentations 

14

Presentations:15 m per person or groups, depending on the enrollment 

 

One week later

Data analysis projects and write-ups are due

 

 

Learning Outcomes

Students will be able to:

-process and analyze XANES and EXAFS spectra by the most commonly used software packages

-model analysis results and obtain the information about local environment, electronic states and structural/thermal properties of unknown materials

-understand the limitations of XAFS and interpret them for different classes of research problems

-define research problems that benefit from the use of XANES and EXAFS and formulate experimental goals

-prepare beamline proposals for conducting XAFS research

Reading List

N/A

Website

N/A