First-principles calculations to study the effect of pressure on the structural and elastic properties of ScTC(T = Ni,Os,Ru)

The effects of pressure on structure, the density of states, mechanical properties and elastic anisotropy of Sc3TC4(T = Ni,Os,Ru) were investigated using the CASTEP modular that is based on density functional theory. The results show that Sc3TC4(T = Ni,Os,Ru) has relatively high compressibility under pressure, and are mechanically stable. As the pressure increases, the anisotropic elastic constants and elastic moduli of the three materials increase. The stability of the three compounds increases with increase of pressure and satisfies: Sc3NiC4>Sc3OsC4>Sc3RuC4.