KVL / Klausuren / MAP 1.HS: 12.10  2.HS: 07.12  Zw.Sem.: 15.02  Beginn SS: 17.04

40534 Structure Physics - probing atomic structure with neutrons, X-rays, and electrons  VVZ 

Di 9-11
wöch. NEW 14 1'13 (21) Christoph Koch
Di 11-13
wöch. NEW 14 1'10 (16) Christoph Koch
Lern- und Qualifikationsziele
The aim is to acquaint students with the different methods available to probe atomic structure of inorganic and organic materials, and to equip them with hands-on experience in translating the theoretical tools taught during the course into computer code.
Prerequisites are knowledge of undergraduate level wave optics and geometrical optics. Some experience in computer programming is helpful. However the necessary tools will also be taught during the initial exercises.
Gliederung / Themen / Inhalte
This course combines lectures on the theory of probing the structure of matter by X-rays, Neutrons, and electron with related programming Projects.

Topics discussed during the lecture will cover the following topics:

- Introduction (different ways to ‚see‘ atomic structure, origins of atomic structure)
- Fundamental scattering processes for X-rays, neutrons, and electrons
- Radiation damage & comparison between X-rays, neutrons, and electrons
- Kinematic scattering theory
- Two approaches to multiple scattering theory (Bloch wave & Multislice)
- Amorphous materials – pair distribution functions & reduced density function
- Solving crystal structures: Patterson function, direct methods, charge flipping, and Rietveld refinement
- Convergent beam electron diffraction and charge density
- Spectroscopic approaches to structure solving: Nuclear Magnetic Resonance Spectroscopy (NMR), X-ray absorption/emission spectroscopy, Electron energy loss spectroscopy, Raman spectroscopy, Microwave spectroscopy
- Global numerical optimization techniques for fitting structures to data
- Tomography

Programming Projects to be developed during the course: Each participant should write an IPython Notebook document which satisfies certain criteria: It solve one of the problems below and should well document the problem and the approach used to solve it. This Project will then be presented during the exercises. Programming Projects include the following:

- Plot the inter-atomic forces and potentials
- Do a two-atom one-dimensional MD simulation
- Measure FWHM of small angle diffraction from a 1D test function
- Fit rod width to 1D diffraction pattern
- Simulate radial SAXS profiles for spheres
- Simulate 2D Diffraction patterns of cylinders
- Load a CIF-file and compute its pair-distribution function G(r)
- Load a CIF-file and compute its partial pair-distribution function Gij(r)
- Plot X-ray scattering factors for atoms and ions
- Compute structure factors of NaCl
- Compute electron structure factors of SrTiO3
- Compare X-ray and electron scattering factors for atoms and ions
- Compute 2-beam Pendellösung plot of SrTiO3
- Compute 2-beam rocking curve of SrTiO3
- Compute 3-beam 2D rocking curve of SrTiO3
- Compute the 2D projected potential of graphene in real space
- Compute the propagation of an electron wave through Carbon
Zugeordnete Module
P23.2 P23.2.1 P35.4
Umfang, Studienpunkte; Modulabschlussprüfung / Leistungsnachweis
3 SWS, 5 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)
The final grade will be composed as follows: 50% for the programming project + 50% for the oral exam.
Prof. Christoph T. Koch, Raum 3'209
Moodle link:
executed on vlvz2 © IRZ Physik, Version 2012.5.0 vom 18.10.2012 Fullscreen