| Issue |
EPL
Volume 105, Number 4, February 2014
|
|
|---|---|---|
| Article Number | 46004 | |
| Number of page(s) | 5 | |
| Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
| DOI | https://doi.org/10.1209/0295-5075/105/46004 | |
| Published online | 28 February 2014 | |
First-principle calculations of high-pressure phase transformations in RuC
School of Physics and Electronic Engineering, Jiangsu Normal University - Xuzhou 221116, PRC
Received: 2 January 2014
Accepted: 6 February 2014
The structural stabilities of RuC under high pressure have been studied by using first-principle calculations. Results show that RuC transforms from the ZB-type (zinc-blende-type) structure to a tetrahedral structure with space group I4mm at 
. The I4mm structure constructed by RuC5 pyramids is stable up to 
, above which the WC-type structure becomes energetically more favorable. An increase of the coordination number from 4 to 5 and then to 6 is observed accompanied by the phase sequence of ZB type 
WC type. Band structure calculations reveal that the ZB-type phase is a semiconductor while the I4mm and WC-type phases are metallic. Moreover, the mechanical properties of RuC in all three phases are discussed.
PACS: 62.20.de – Elastic moduli / 61.50.Ah – Theory of crystal structure, crystal symmetry; calculations and modeling / 71.15.Nc – Total energy and cohesive energy calculations
© EPLA, 2014
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