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DY: Fachverband Dynamik und Statistische Physik
DY 35: Focus Session: Water – from Atmosphere to Space IV (joint session CPP/DY)
DY 35.3: Vortrag
Mittwoch, 11. März 2026, 10:15–10:30, ZEU/0260
Structures of Ices by Quantum Crystallography and PDF — Krzysztof Wozniak1, •W. Sławiński1, G. Łach2, R. Gajda1, M. Chodkiewicz1, P. Rejnhardt1, M. Arhangelskis1, Ch. Ridley3,4, and C. L. Bull3,5 — 1Deptm. of Chem., Univ. of Warsaw,Poland — 2Deptm. of Phys., Univ. of Warsaw, Poland — 3ISIS Neutron and Muon Source, STFC, RAL, Harwell Campus, UK. — 4Spallation Neutron Source, Oak Ridge Nat. Lab., Oak Ridge, Tennessee 37830, USA — 5Univ. of Edinburgh, UK.
Ice is the solid form of water (H*O). The most familiar form of ice is the hexagonally structured ice Ih. However, water can crystallize into at least 21 distinct phases, unique in structure, depending on T and P and route of formation. In this contribution, will present details of structures of ices (VI[3], VII[1,2], Ih [4]) obtained with quantum-crystallographic Hirshfeld Atom Refinement against single crystal X-ray and electron diffraction data. We will also present the first quantitative characterisation of disorder in D2O ice VII and VI obtained through a combination of Pair Distribution Function (PDF) analysis, Reverse Monte Carlo (RMC) modelling, and high-pressure neutron scattering. Our results provide a detailed decomposition of both the average and local atomic structures of Ice VII, revealing a previously unquantified level of structural disorder. References [1] R. Gajda et al., IUCRJ, 12(3) (2025) 288-294; [2] W. A. Sławiński et al., Hidden complexity in D2O Ice VII, Acta Mat., (2025) submitted; [3] M. L. Chodkiewicz et al., IUCRJ, 9 (2022) 573-579; [4] M. L. Chodkiewicz et al., IUCRJ, 11(5) (2024) 730-736.
Keywords: Structures of ices; HAR, Quantum Crystallography; PDF; RMC