Abstract
The assessment of experimental and theoretical results shows controversy about the mechanical stability of OsC phases. The stability of WC-structured, NiAs-structured, and CoSn-structured OsC phases has been investigated by using first-principles calculations. Present results show that WC–OsC and NiAs–OsC are both unstable, energetically and vibrationally, at zero pressure. Further calculations show WC–OsC can be stabilized under high pressure but not NiAs–OsC, which is unstable even under very high pressure. It is found that the interaction between Os atoms in parallel x-y plane is responsible for the deep instability of NiAs structure, while the greatly increased interaction under high pressure between nearest C–Os atoms is responsible for the stabilization of WC–OsC under high pressure.
Published Version
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