Operando and in-situ experiments extend powder X-ray diffraction (PXRD) to materials that evolve during experiments, producing series of hundreds or thousands of patterns. Such series are commonly refined one pattern at a time, so weak signals give noisy structural trajectories. Parametric refinement instead fits a shared model to all patterns, but with most existing programs, changing the model or fitting it efficiently remains challenging. Here, we introduce diffPXRD, a differentiable PXRD engine in PyTorch. diffPXRD calculates derivatives by automatic differentiation, so a shared model can be changed without new derivative code. Batched fitting is also more than seven times faster than serial fitting. In an operando cathode series, a shared lattice model can reduce lattice-parameter variability by 68.4% when 10% of the photon counts are retained. We also show shared models can describe the precipitation and dissolution of Li2S and reconstruct collective atomic displacements in Ca3Ti2O7.
X-ray powder diffraction (XRPD) occupies a central place in the structural characterization toolbox of materials engineering, providing phase identification, lattice-parameter determination, and microstructural information within a single analytical framework. Over the past two decades, modern position-sensitive and ar...
G. Luis-Raya, Màrius Ramírez-Cardona, Macaria Hernández-Chávez et al.· Applied Sciences· 0 citations
Dynamical diffraction effects, long recognized as a complicating factor in the analysis of crystal structures based on electron diffraction data, can now be modelled directly within
Olex2–AutoChem
[Dolomanov
et al.
(2009).
J. Appl. Cryst.
42
, 339–341] when using diffraction data processed with the Rigaku
Cry...
O. Dolomanov, G. Próchniak, Przemysław Steć et al.· Journal of Applied Crystallo...· 1 citation
Determining crystal structures from powder X-ray diffraction (PXRD) would enable routine characterization of newly synthesized materials, including those absent from reference databases. Generative models offer a promising approach, but existing evaluations remain fragmented and largely assume single-phase samples with...
Dongyeop Woo, Nofit Segal, Nayoung Kim et al.· 0 citations
High-pressure synchrotron X-ray diffraction increasingly produces hundreds to thousands of detector frames in a single experiment, while separating, assigning, and tracking weak reflections across an entire series often remain manual. This bottleneck is particularly severe for micron- and nanoscale samples in diamond-a...
Rush Maples, Z. Rehfuss, Hong-Ying Liu et al.· 0 citations
