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Structural stability and phase transition in OsC and RuC.

Erjun Zhao¹, Jinping Wang, Zhijian Wu

¹State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.

Journal of Computational Chemistry

|October 8, 2010

Summary

Osmium and ruthenium carbides exhibit distinct phase transitions under pressure. Zinc blende is stable at ambient conditions, but high pressures induce changes to FeSi, tungsten carbide (WC), and NiAs structures.

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Area of Science:

Materials Science
Computational Chemistry
Solid-State Physics

Background:

Osmium carbide (OsC) and ruthenium carbide (RuC) are transition metal carbides with potential applications.
Understanding their structural stability and phase transitions is crucial for material design.

Purpose of the Study:

To investigate the structural stability and pressure-induced phase transitions of osmium carbide and ruthenium carbide.
To identify the most stable crystal structures for OsC and RuC at various pressure ranges.

Main Methods:

First-principles calculations were employed to study the energetics of different crystal structures.
Nine candidate structures were considered for both OsC and RuC.

Main Results:

At ambient conditions, the zinc blende structure is the most stable for both OsC and RuC.
OsC transitions from zinc blende to FeSi (0-32 GPa), then to WC/NiAs (32-40 GPa), and finally to NiAs (>40 GPa).
RuC transitions from zinc blende (0-20 GPa) to the WC structure (20-100 GPa).

Conclusions:

The study reveals distinct pressure-dependent structural phase diagrams for OsC and RuC.
Coordination changes of the metal atom (Os) accompany the phase transitions in OsC.