Theoretical Study of the Elastic and the Thermodynamic Properties of Re₂C under High Pressure

The structural properties of Re₂C in anti-MoS₂ and anti-ReB₂ structures have been investigated by using the pseudopotential plane wave methods based on the density functional theory. The anti-ReB₂ structure is found to be more stable than the anti-MoS₂ structure. In particular, for the first time, we have studied the elastic properties of Re₂C in the anti-ReB₂ structure under high pressure. The ductile-brittle behavior and Vickers hardness for the anti-ReB₂ structure are also been analyzed. In addition, the Debye temperature, heat capacity and thermal expansion coefficient are discussed by using the quasiharmonic Debye model method.