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

epdic18 Workshops

Key topics are:

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

Fees and Registration Download Agenda

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	More than just crystallography – Analysing large datasets using batch and parametric Rietveld refinement methods” Michael Wharmby, Bruker AXS, DE
	Session 2: Line profile shapes and microstructure
15:15 – 15:55	Line profiles in TOPAS: basic and advanced modelling Paolo Scardi, Uni Trento, IT
15:55 – 16:25	Coffee break
16:25 – 17:05	Modeling of incident-beam monochromators and k-edge absorption edges in powder diffraction Marcus Mendenhall, NIST, US
17:05 – 17:30	Size anisotropy in Rietveld refinements Dominique Ectors, Bruker AXS, DE
17:30 – 17:55	Morphological reconstruction from powder diffraction data Peter Khalifah, Stony Brook University, USA
	Session 3: New in TOPAS V7: GUI_Text
17:55 – 18:05	Introduction to “GUI_Text” Arnt Kern, Bruker AXS, DE
18:05 – 18:30	“GUI_Text”: Useful applications in daily diffraction work Dominique Ectors, Bruker AXS, DE
18:30 – 21:00	Reception at Padova Congress

Thursday, 29.08.2024

	Session 4: Structure Determination and Refinement
08:30 - 08:55	Methodologies for structure characterization: Strengths and Weaknesses Rosanna Rizzi, Institute of Crystallography-CNR, IT
08:55 - 09:20	Powder diffraction is better than you imagined Peter Khalifah, Stony Brook University, USA
09:20 - 09:45	Measurement Issues in Powder Diffraction, a NIST Perspective Jim Cline, NIST, US
09:45 - 10:10	Inventory-taking of intensity contributions to a powder pattern Robert Dinnebier, MPI Stuttgart, DE
10:10 - 10:50	Coffee break
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	Structure determination of nano-crystalline organic compounds by a global fit to the PDF Robert Hühn, Uni Frankfurt, DE
17:20 - 17:45	Modelling pharmaceutical compounds from PDF Data using TOPAS Fanny Costa, Excelsus, CH

Friday, 30.08.2024

	Session 4: Structure Determination and Refinement, ctd.
08:30 – 08:55	XRPD and NPD data analysis of stacking faulted inorganic and organic materials using TOPAS - challenges and pitfalls Sebastian Bette, MPI Stuttgart, DE
08:55 – 09:20	Understanding complex layered nanomaterials via XRD/PDF analysis Scott Misture, Alfred University, USA
09:20 – 09:45	Supercell modeling for ordered alloys and oxides Scott Misture, Alfred University, USA
09:45 – 10:10	Rietveld refinement with non-spherical atoms: A test of the BODD approach Martin-Ulrich Schmidt, Uni Frankfurt, DE
10:10 – 10:50	Coffee break
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
12:30	Lunch