Structure Analysis of Materials via Powder X-ray Diffraction

Course overview

  • Course codeFKBT014
  • ECTS credits7.5
  • DepartmentCHEMISTRY AND CHEMICAL ENGINEERING
  • Graduate schoolMaterials Science
  • LanguageEnglish
  • Nordic Five Tech (N5T)The course is free of charge for PhD students from N5T Universities.
  • ApplicationContact course administrator

Course coordinator

About the course

The course will introduce you to powder X-ray diffraction and the application of crystallography as a widely used techniques for determination of accurate structural data at the atomic level. The goal of this class is to enable you to independently use X-ray diffraction as an analytical tool in your own research as well as evaluate the work of others. The techniques taught here are used in various fields like in inorganic chemistry, metal-organic frameworks, materials, geo- and pharmaceutical sciences, and others.
The participants will learn to measure X-ray diffraction from polycrystalline materials, apply crystallographic principles for the description of solids and how to extract qualitative and quantitative information on the composition and crystal structure of their sample. A special focus will be put on the use of diffractometers available at CMAL and mail-in synchrotron measurements as well as Rietveld refinement for modelling diffraction patterns. Participants will learn to use statistical modelling approaches, judge the quality of their data and models as well as how to use relevant software. After an initial repetition of crystallographic principles, the course will be very applied in nature, with many hands-on exercises at diffractometers and/or computer labs. The course will be held as an intensive course over the course of four weeks.


More information

The course format includes lectures (approx. 40 %), time at a diffractometer (approx. 10 %) and hands on exercises (approx. 50 %) Please register for interest by sending an e-mail to the examiner.

Literature

Lecture notes based on the following references:

Crystallography books (all available as e-books via Chalmers as of 07/2024)

Walter Borchard -  Ott’s Crystallography – An Introduction, https://link.springer.com/book/10.1007/978-3-642-16452-1
Celia Marcos’  Crystallography – Introduction to the Study of Minerals, https://link.springer.com/book/10.1007/978-3-030-96783-3, first impression: nice connection of crystallography to chemistry and physics!
Frank Hoffmann’s Introduction to Crystallography, https://link.springer.com/book/10.1007/978-3-030-35110-6

-    Evans and Evans, J. Chem. Ed. 2021, https://doi.org/10.1021/acs.jchemed.0c01016 (paper on teaching XRD refinement)

-    Pecharsky, V. K. & Zavalij, P. Y. Fundamentals of Powder Diffraction and Structural Characterization of Materials

-    Dinnebier, R. E. & Billinge, S. J. L. Powder Diffraction: Theory and Practice

-    Rietveld Refinement - Practical Powder Diffraction Pattern Analysis using TOPAS by Robert Dinnebier, John Evans and Andreas Leineweber

Writing proposals to large scientific facilities:

Lecturer

Daniel Weber