We are honored to feature Prof. Reinhard Neder and Prof. Wojciech Sławiński for our MECS-XRC Workshop in Vienna, which marks the first combined workshop between the two researchers. They will provide hands-on experience with their respective software suites, DISCUS and RMCProfile, which offer comprehensive toolkits for characterizing disordered materials.

 Prof. Reinhard NEDER

 Institute of Condensed Matter Physics

Friedrich-Alexander University

Erlangen, Germany

Link

DISCUS: Structural Disorder and Scattering Simulation

Developed over 30 years by Reinhard Neder, DISCUS is a comprehensive software suite designed to generate disordered atomic structures and simulate their corresponding experimental signatures. It is a vital tool for researchers analyzing single-crystal diffuse scattering, powder Pair Distribution Functions (PDF), and 3D-Δ-PDF.

Core Capabilities

The software’s primary strength lies in its extensive toolbox for incorporating complex defects into host structures, including:

• Planar & Structural Defects: Stacking faults and generalized domains.
• Local Correlations: Chemical Short-Range Order (SRO) and modulated structures.
• Nanoscale Modeling: Creation of nanoparticles with arbitrary morphologies and molecular surface decorations.

Recent Advancements

Recent developments have expanded DISCUS to include dedicated modules for nanoparticle simulation, enabling precise characterization of finite-size effects and surface-driven structural variations.

Prof. Wojciech SŁAWIŃSKI

University of Warsaw

Faculty of Chemistry

Warsaw, Poland

Link

RMCProfile: Real-Space Structural Refinement

RMCProfile is a powerful software package for building complex atomic models consistent with experimental data using the Reverse Monte Carlo (RMC) method. It is particularly effective for studying materials where local atomic arrangements deviate from the average crystalline structure.

Core Functionality

Unlike traditional Rietveld refinement, RMCProfile fits models to multiple data sets simultaneously in both real and reciprocal space. It is widely used for:

• Total Scattering Data: Fitting both the Bragg diffraction and the underlying diffuse scattering.
• Pair Distribution Function (PDF): Capturing short-range atomic correlations.

Key Strengths

• Multi-Data Integration: The ability to simultaneously refine a single structural model against neutron, X-ray, and spectroscopic data.
• Disorder Analysis: Ideal for characterizing liquids, glasses, and disordered crystals where traditional crystallographic methods fall short.
• Large-Scale Atomic Configurations: Capable of handling thousands of atoms to represent complex fluctuations, magnetic structures, and polyatomic molecules.

Workshop Overview: What You Will Learn

This international workshop provides comprehensive, hands-on training in analyzing structural disorder in materials using state-of-the-art total scattering techniques. Participants will progress from foundational concepts to advanced structural refinement through the following key areas:

1. Fundamentals of Pair Distribution Function (PDF) Analysis

• Introduction to PDF: Learn about the core principles of PDF and total scattering.
• Data Processing Pipeline: Learn the complete workflow to process data from its raw state into high-quality PDF profiles.
• Instrumentation Insights: Compare the nuances, strengths, and differences between laboratory-based and synchrotron-based measurements.

2. Structural Disorder & Simulation with DISCUS

Guided by Prof. Reinhard Neder, you will explore the capabilities of the DISCUS software suite for simulating disordered atomic structures and data analysis.

3. Real-Space Structural Refinement with RMCProfile

Guided by Prof. Wojciech Sławiński, you will learn to use the Reverse Monte Carlo (RMC) method within RMCProfile to produce atomic models consistent with experimental data.

4. Interactive Breakout Sessions

• PDF-Measurement: Gain practical experience with a laboratory diffractometer at the X-ray Center of TU Wien.
• Bring Your Own Data (BYOD) with Expert Guidance: Work directly on your own research datasets and receive personalized guidance, troubleshooting, and insights directly from Prof. Reinhard Neder (for DISCUS) and Prof. Wojciech Sławiński (for RMCProfile).

Guest Talk: Stefano Checchia

We are pleased to feature a guest talk by Dr. Stefano Checchia, the lead beamline scientist of the “Materials Chemistry and Materials Engineering” beamline (ID 15A) of the European Synchrotron ESRF. ID15A is a premier beamline dedicated to applying high-energy X-ray radiation to materials chemistry, and it serves as a cornerstone facility for PDF studies.

Title: The dynamic behavior of metal nanoparticles during liquid- and gas-phase catalysis.

Key Takeaway: This talk will cover the instrumentation for PDF analysis at the ESRF, followed by research results demonstrating how PDF can be effectively combined with other characterization techniques.

Venue

The Workshop will take place at the “Vortmann Lecture Hall” (BA02A05) in building BA at the Getreidemarkt Campus.

Address: Getreidemarkt  9,  1060  Vienna, Austria

Accommodations

Participants are kindly asked to make their own accommodation reservations. The workshop venue is located in the heart of Vienna, offering a wide variety of lodging options in the immediate vicinity.

Workshop Fees and Catering  

Participation in the workshop itself is free of charge. However, a €200 fee is required to cover the costs of snacks, coffee breaks, and lunch. Joint lunches will be organized for all participants throughout the workshop.

Application

The workshop will be limited to 25 attendees. To apply for the workshop, please email the workshop organizer, Stephan Pollitt (stephan.pollitt@tuwien.ac.at).

Note: In the email address, the name Pollitt has two “l”s and two “t”s.

In your application email, please include the following information:

• Personal Details: Your full name and institution.
• Your status: As a student or staff member
• Breakout Sessions: An indication of whether you plan to bring your own data for the hands-on DISCUS or hands-on RMCProfile sessions.
• Dietary requirements (such as vegan, vegetarian, or allergies)
• (Only applicable for MECS members): The name of your Principal Investigator.