Experimental charge density of grossular under pressure - a feasibility study
Roman Gajda1, Marcin Stachowicz2, Anna Makal1
1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-093, Poland.
Iucrj
|May 21, 2020
Summary
This study demonstrates successful electron density analysis of grossular under high pressure using X-ray diffraction. The findings validate experimental methods for simulating Earth
Area of Science:
- Crystallography
- Mineral Physics
- Geochemistry
Background:
- X-ray diffraction and charge density analysis are complex crystallographic techniques.
- Studying minerals under high pressure is crucial for understanding Earth's mantle processes.
Purpose of the Study:
- To assess the feasibility of electron density analysis of grossular under high pressure (1 GPa).
- To validate experimental methods for in-situ mineral studies.
Main Methods:
- Single-crystal X-ray diffraction was performed on grossular within a diamond anvil cell.
- High-resolution diffraction data were collected at the SOLEIL synchrotron's CRISTAL beamline.
- A multipole model was used for experimental electron density distribution refinement.
Main Results:
- High-completeness and high-resolution diffraction data were successfully obtained.
- Experimental electron density results align with benchmark measurements and literature data.
- Theoretical calculations of electron density distribution accurately mimicked experimental findings.
Conclusions:
- Feasible electron density analysis of grossular under high pressure is achievable.
- This methodology enables laboratory simulations of Earth's mantle conditions.
- The study validates advanced crystallographic techniques for mineral physics research.
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