Thermodynamic Model for Ba–Zr–S System with Sulfur Vapor
Author Information
Author(s): Kayastha Prakriti, Longo Giulia, Whalley Lucy D.
Primary Institution: Northumbria University
Hypothesis
What are the synthesis conditions required for the formation of BaZrS3 in equilibrium with sulfur gas?
Conclusion
The study provides insights into the synthesis conditions for BaZrS3, indicating it is stable against decomposition into sulfur-rich binaries at high pressures.
Supporting Evidence
- BaZrS3 is stable against decomposition into sulfur-rich binaries up to at least 1 × 107 Pa.
- The study predicts that BaS3 formation requires a sulfur partial pressure above 3 × 105 Pa at 500 °C.
- The thermodynamic model incorporates the effects of sulfur partial pressure for different sulfur allotropes.
Takeaway
This study helps us understand how to make a special material called BaZrS3 by controlling the temperature and pressure of sulfur gas.
Methodology
The study uses density functional theory and lattice dynamics to calculate the vibrational properties and build a thermodynamic model for the Ba–Zr–S system.
Limitations
The model may overestimate the partial pressure at which BaS3 and ZrS3 begin to form.
Digital Object Identifier (DOI)
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