Single Crystal Neutron Diffraction Data Reduction and Analysis
June 22, 2024
Spallation Neutron Source, Building 8600 Room C-156
Contact: Xiaoping Wang wangx@ornl.gov and Natalie Hogan hogannr@ornl.gov
| Saturday, June 22, 2024 - Room C-156 |
8:30 am – Registration, Spallation Neutron Source (SNS) Bldg, 8600, Lobby Morning Session (Chairs: Zach Morgan and Christina Hoffmann) |
| 9:20 – 10:20 AM: Introduction to Superspace Symmetry [Margarida Henriques] |
| 10:20 – 10:35 AM: Group Photo and Coffee Break |
10:35 AM – 11:30 AM: Introduction to JANA2020 [Cinthia Correa] 11:30 AM – 12:15 PM: Magnetic Structures in JANA2020 [Margarida Henriques] |
Lunch Break (Chair: Yan Wu) 12:15 PM – 1:00 PM: Mantid and Single Crystal Data Reduction Demo (Zach Morgan) Single crystal data reduction of monochromatic-beam diffractometers at HFIR (YiQing Hao) |
Afternoon Session (Chairs: Sylwia Pawledzio and Yiqing Hao) |
| 2:00 – 3:00 PM: Hands-on tutorial for solution and refinement of magnetic structures [Margarida Henriques and Cinthia Correa] |
| 3:00 – 3:15 PM: Coffee Break |
| 3:15 – 4:30 PM: Hands-on tutorial for solution and refinement of modulated nuclear and magnetic structures {3 +1d modulation} [Margarida Henriques and Cinthia Correa] |
| 4:30 – 5:00 PM: Q&A and Discussion with the Single Crystal Instrument Team Members (Xiaoping Wang, Zachary Morgan, Yan Wu, Yiqing Hao, Sylwia Pawledzio, Christina Hoffmann) |
| 5:00 pm – Adjourn |
Lecturers and InstructorsMargarida S. Henriques (Invited) Cinthia A. Correa (Invited) Xiaoping Wang, Zachary Morgan, Yan Wu, Yiqing Hao, Sylwia Pawledzio, Christina Hoffmann (ORNL)
|
The workshop materials are available here in the form of a Dropbox folder for download. |
Invited Speaker Biographies
Margarida S. Henriques is a junior scientist, head of the group of Magnetic Structures at the department of Structure Analysis of the Institute of Physics – Czech Academy of Sciences. Her main topics of research are frustrated and highly correlated systems. She has extensive experience in the synthesis of new materials containing f-elements and characterization of their structure and electronic properties under multi-extreme conditions using x-rays and neutron scattering techniques. Margarida works in magnetic structure determination and magnetic crystallography in aperiodic systems. She is also part of the development team of Jana2020 and an active lecturer on its magnetic option for scientists and students of worldwide renown facilities and universities. She is also a member of the Commission for Magnetic Structures of IUCR.
Cinthia A. Correa is a post-doctoral at the Department of Structure Analysis of the Institute of Physics of the Czech Academy of Sciences. Her main topic of research is the crystal structure elucidation of periodic, modulated, and composite structures by X-ray diffraction. Cinthia has experience in electron diffraction, single crystal and powder XRD, and TEM analysis of materials.
Cinthia received her M.Sc. in Physics in 2013 from the Federal University of Goiania in Brazil and her Ph.D. in Physics of Materials in 2017 from Charles University, Czech Republic. She has been working at the IoP of the Czech Academy of Sciences since 2013 when she pursued her Ph.D., in which she used electron diffraction and dynamical refinement in the analysis of structures of nanocrystals. In 2017, she started working at the Faculty of Mathematics and Physics, Charles University, on TEM and powder XRD analysis of the microstructure of various materials. From 2018 to 2022, she also worked as a researcher at the Research Centre Řež on TEM analysis of the microstructure of alloys before and after oxidation treatment and exposure to irradiation in a nuclear reactor. As a side collaboration with the group of spintronics, she also acquired some experience in ab initio calculations of magnetocrystalline anisotropy and band structures.
