A first-principles study on structural and electronic properties of Mo2C

Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations

“…As can be seen from Gibbs free energy profiles in Fig. 5, o-Mo 2 C is calculated to be the most stable carbides among the three candidate analyzed, which is in good agreement with a previous study conducted by Liu et al [6].…”

“…(2)(3)(4). Reasonable values were calculated comparing to data in another report [6]. The C 11 of t-Mo 2 C is larger than all other carbides, which implies that t-Mo 2 C has the highest resistance against the principles strainε 11 .…”

“…Moreover, Young's moduli of o-Mo 2 C along temperature range from 103 to 1373 K have been studied. Liu and co-workers [6] have probed the structural and electronic properties of o-Mo 2 C and h-Mo 2 C at zero-pressure. They pointed out o-Mo 2 C is more easily formed than h-Mo 2 C, and the bonds of o-Mo 2 C and h-Mo 2 C have both covalent and metallic properties.…”

Structural stability of α/β-Mo2C during thermochemical processing

“…Thermodynamically, the orthorhombic Mo 2 C structure is expected to have greater stability when compared to hexagonal Mo 2 C at lower temperature as studies have shown a higher negative enthalpy of formation for orthorhombic Mo 2 C (−2.28 eV/unit cell) when compared with that in hexagonal Mo 2 C (−1.36 eV/unit cell) [39]. This aspect has also been noted during precipitation of Mo 2 C secondary carbides in steel [40].…”

Phase stability, mechanical properties and electronic structure of hexagonal and trigonal Ti5Al2C3: An ab initio study

“…On the other band, the phase stability of a compound also depend on the value of the DOS at the Fermi level, N(E f ) [29,30]. Generally speaking, the smaller N(E f ) is, the more stable the compound is.…”