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X-ray Crystallography02:18

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
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Related Experiment Video

Updated: Dec 21, 2025

Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction
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Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction

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Quantum driven proton diffusion in brucite-like minerals under high pressure.

Sofiane Schaack1, Philippe Depondt2, Simon Huppert1

  • 1Institut des NanoSciences de Paris (INSP), Sorbonne Université, CNRS-UMR 7588, 75005, Paris, France.

Scientific Reports
|May 17, 2020
PubMed
Summary

Proton diffusion in brucite Mg(OH)2 peaks near 70 GPa due to competing motions. Increasing pressure hinders reorientation but activates bond dissociation, creating a unique diffusion sweet spot for deep Earth water cycling.

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High Pressure Single Crystal Diffraction at PX^2
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Area of Science:

  • Geophysics and Geochemistry
  • Materials Science
  • Mineral Physics

Background:

  • Hydrogen transport in minerals is crucial for Earth's deep water cycle.
  • Brucite (Mg(OH)2) is a simple hydrous mineral relevant to mantle conditions.
  • Understanding proton diffusion in brucite informs deep Earth processes.

Purpose of the Study:

  • Investigate high-pressure proton diffusion in brucite (Mg(OH)2).
  • Analyze the interplay between O-H reorientation and bond dissociation.
  • Compare proton diffusion in brucite with portlandite (Ca(OH)2).

Main Methods:

  • First-principle path-integral molecular dynamics simulations.
  • Exploration of proton diffusion mechanisms under varying pressures.
  • Comparative analysis of brucite and portlandite structures.

Main Results:

  • Proton diffusion in brucite exhibits a pressure-dependent 'sweet spot' near 70 GPa.
  • Increasing pressure restricts O-H reorientation but activates O-H bond dissociation.
  • Nuclear quantum effects significantly influence proton diffusion activation.
  • Portlandite (Ca(OH)2) showed no significant proton diffusion in the studied range.

Conclusions:

  • Brucite and portlandite serve as prototypes for understanding proton diffusion in related minerals.
  • The complex interplay of motions dictates hydrogen transport in hydrous minerals.
  • High-pressure behavior of brucite offers insights into deep Earth water cycling.