15th TOPAS Users’ Meeting

Description:

Bruker AXS cordially invites you to the 15th TOPAS Users’ Meeting, which will be held August 28 - 30, 2024, in Padova, Italy. 

The meeting provides a review of state-of-the-art profile fitting analyses using TOPAS, hosting a program of invited speakers. The major component is to demonstrate TOPAS's modeling capabilities and related applications in X-ray and neutron diffraction using both, Bragg as well as PDF data. Participation is open for anyone, TOPAS users and non-users, interested in learning more about TOPAS. Participants are encouraged to submit discussion topics in advance to the organizer. The final schedule will take issues of general interest into account. Presentations and example data used will be distributed to the participants as made available by the speakers.

The 15th TOPAS Users’ Meeting precedes the 18th European Powder Diffraction Conference (EPDIC18) held in Padova, Italy, same location:

Padova Congress, Via N. Tommaseo 59, 35131 Padova

Key topics are:

  • Crystal structure determination and refinement (Bragg as well as PDF data)
  • Microstructure analysis
  • Quantitative phase analysis

This event has ended, please check back for the next user meeting.

Program:

Wednesday, 28.08.2024

12:00 – 13:00

 

Registration

 

13:00 – 13:10

Welcome

Arnt Kern, Bruker AXS, DE

 
  Session 1: Analysis of large datasets – from PCs to the Cloud  

13:10 – 13:35

Refining on 1000s of XRD patterns in one large refinement using TOPAS

Alan Coelho, Brisbane, AU

 

13:35 – 14:00

Using TOPAS in the Cloud

Peter Stephens, SUNY at Stonybrook, USA

 

14:00 – 14:25

PDF modelling of large supercells using cloud computing

Phil Chater, Diamond, UK

 

14:25 – 14:50

Using TOPAS to analyze XRD imaging data in 2 and 3 dimensions

David Wragg, University of Oslo, NO

 

14:50 – 15:15

Determination of the real space residual stress gradient in thin films using parametric refinement

Hugues Guerault, Bruker AXS, DE

 
  Session 2: Line profile shapes and microstructure  

15:15 – 16:00

Line profiles in TOPAS: basic and advanced modelling

Paolo Scardi, Uni Trento, IT

 
16:00 – 16:30 Coffee break  

16:30 – 17:10

Modeling of incident-beam monochromators and k-edge absorption edges
in powder diffraction

Marcus Mendenhall, NIST, US

 

17:10 – 17:35

Size anisotropy in Rietveld refinements

Dominique Ectors, Bruker AXS, DE

 

17:35 – 18:00

Morphological reconstruction from powder diffraction data

Peter Khalifah, Stony Brook University, USA

 
  Session 3: New in TOPAS V7: GUI_Text  

18:00 – 18:30

“GUI_Text”: Useful applications in daily diffraction work

Dominique Ectors, Bruker AXS, DE

 
19:30 – 22:00 Reception at Padova Congress  

Thursday, 29.08.2024

 

Session 4: Structure Determination and Refinement  

08:30 - 09:00

Methodologies for structure characterization: Strengths and Weaknesses

Rosanna Rizzi, Institute of Crystallography-CNR, IT

 

09:00 - 09:30

Powder diffraction is better than you imagined

Peter Khalifah, Stony Brook University, USA

 
09:30 - 10:00 Coffee break  

10:00 - 10:25

Measurement Issues in Powder Diffraction, a NIST Perspective
Jim Cline, NIST, US

 

10:25 - 10:50

Inventory-taking of intensity contributions to a powder pattern

Robert Dinnebier, MPI Stuttgart, DE

 

10:50 - 11:15

Diffuse scattering in TOPAS and relation to total scattering methods

Paolo Scardi, Uni Trento, IT

 

11.15 - 11:40

Discrete structures and dual space refinements

Maxwell Terban, MPI Stuttgart, DE

 

11:40 - 12:05

Improving the results and accuracy of PDF refinements

Phil Chater, Diamond, UK

 

12:05 - 12:30

Symmetry Adapted Pair Distribution Function Analysis

Toby Bird, Diamond, UK

 
12:30 - 13:30 Lunch Break  

13:30 - 13:55

Removing instrumental and emission profile effects – benefits of deconvolution for
PDF analysis

Michael Evans, Bruker AXS, DE

 

13:55 - 14:20

Pushing laboratory PDF data quality – deconvolution or monochromatization?

Mirijam Zobel, RWTH Aachen, DE

 

14:20 - 14:45

Topas tips, tricks and tutorials: tracking transitions and transformations

John Evans, University of Durham, UK

 

14:45 - 15:10

Unravelling solid-solid phase transitions in coinage metal pyrazolates used for purification of ethylene

Peter Stephens, SUNY at Stonybrook, USA

 

15:10 - 15:35

Handling Non-Homogenous Samples – Refinement of a Li-Ion Battery

Dennis Becker, Bruker AXS, DE

 

15:35 - 16:00

Crystal structure determination of pharmaceutical compounds using TOPAS

Fabio Furlan Ferreira, Universidade Federal do ABC, BR

 
16:00 - 16:30 Coffee break  

16:30 - 16:55

Anisotropic displacement parameters of organic molecules from
laboratory powder data?

Martin-Ulrich Schmidt, Uni Frankfurt, DE

 

16:55 - 17:20

Modelling pharmaceutical compounds from PDF Data using TOPAS

Fanny Costa, University of Leeds, UK

 

17:20 - 17:45

Structure determination of nano-crystalline organic compounds by a global fit to the PDF

Martin-Ulrich Schmidt, Uni Frankfurt, DE

 

Friday, 30.08.2024

  Session 4: Structure Determination and Refinement, ctd.  

08:30 – 09:00

XRPD and NPD data analysis of stacking faulted inorganic and organic materials using TOPAS - challenges and pitfalls
Sebastian Bette, MPI Stuttgart, DE

 

09:00 – 09:30

Understanding complex layered nanomaterials via XRD/PDF analysis

Scott Misture, Alfred University, USA

 
09:30 – 10:00 Coffee break  

10:00 – 10:25

Supercell modeling for ordered alloys and oxides

Scott Misture, Alfred University, USA

 

10:25 – 10:50

Accurate peak broadening modelling for time-resolved in-situ ball milling reactions via synchrotron powder X-ray diffraction

Paolo Mazzeo, University of Parma, IT

 

10:50 – 11:15

Enigmatic Structure Property Behaviour in Bismuthate oxide ionic conductors

Dave Billing, University of the Witwatersrand, ZA

 
  Session 5: Quantitative Phase Analysis  

11.15 – 11:40

Quantitative phase analysis using TOPAS

Fabio Furlan Ferreira, Universidade Federal do ABC, BR

 

11:40 – 12:05

X-rays vs. Neutrons in Quantitative Analysis; The Certification of SRMs 676b & 674c

Jim Cline, NIST, US

 
12:05 – 12:30 Wrap-Off  
13:00 Lunch