Volume 105, Number 4, February 2014
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.