Advanced Materials Center invites doctoral students to the 36th seminar (09.12) | Gdańsk University of Technology

The seminar explores the diverse applications of X-ray powder diffraction (XRPD) in materials science, highlighting its evolution from a basic analytical tool to a sophisticated method for structural determination and quantitative analysis. Initially discovered in 1916 by Peter Debye and Paul Scherrer, XRPD was pioneered to address the challenges of analyzing polycrystalline materials where single-crystal methods were impractical. Early applications focused on establishing protocols for qualitative phase identification, enabling researchers to discern the crystalline phases present in powdered samples through the interpretation of diffraction patterns. Over the decades, the technique has advanced significantly, incorporating computational methods that allow for consistent structure solutions across a wide array of materials, including metals, ceramics, pharmaceuticals, and nanomaterials. A pivotal development was the introduction of whole-pattern refinement techniques, such as the Rietveld method in the late 1960s, which extended XRPD's capabilities to semi-quantitative and quantitative phase analysis by fitting entire diffraction profiles to structural models. This refinement approach not only improved accuracy in determining phase compositions but also facilitated the refinement of microstructural parameters like crystallite size, strain, and texture. In parallel, XRPD-derived structural models began to gain prominence, particularly with the advent of direct-space methods and charge-flipping algorithms in the 1990s and 2000s, which enabled ab initio structure determination from powder data alone. These innovations have been crucial for studying materials that resist single-crystal growth, such as high-pressure polymorphs, amorphous-crystalline composites, and battery electrode materials under operando conditions. Today, nearly 110 years after Debye and Scherrer's groundbreaking work, XRPD remains an indispensable tool in materials research, solving otherwise intractable problems like characterizing nanocrystalline phases or monitoring real-time phase transformations in industrial processes. Modern synchrotron and laboratory sources, combined with advanced software, have further expanded its scope to include time-resolved studies, pair distribution function analysis for disordered materials, and integration with complementary techniques like neutron diffraction or electron microscopy. The seminar will illustrate these applications, demonstrating XRPD's role in advancing fields such as drug development, catalysis, and sustainable energy materials, while emphasizing best practices for data collection, analysis, and interpretation to maximize its potential.

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