Elastic, Electronic, Thermal and Superconducting Properties of Ni-Based Borocarbides MNi2B2C (M = Sc, Y, La, Yb, Lu, Th) through DFT Replication

Abstract

To explore the mechanical, electronic, thermal, and superconducting features of Ni-based borocarbide materials MNi₂B₂C (M = Sc, Y, La, Yb, Lu, Th); the Density Functional Theory (DFT) is employed accomplished with CASTEP code. The crystal structures of these materials were relaxed via the Generalized Gradient Approximation (GGA). The grounded lattice parameters reveal healthy settlement with the experimental values. We have assured about the dynamical stability of MNi₂B₂C (M = Sc, Y, La, Yb, Lu, Th) from the positive phonon dispersion curvatures. The materials MNi₂B₂C (M = Sc, Y, La, Yb, Lu, Th) display mechanical stability as the premeditated elastic constants hold the Born constancy standards. The moderately resisting behavior of these phases to the external forces has been confirmed by the analysis of Young’s, shear and bulk moduli. Analysis of Pugh’s (B/G > 1.75) and Poisson’s ratios (υ > 0.26) ensures the ductile manner of MNi₂B₂C (M = Sc, Y, La, Yb, Lu, Th) whereas soft nature is confirmed from hardness (H_v) analysis. The significant use as coating materials of these materials is assured from the high values of machinable index (µ_m). The metallic nature and existing of several chemical bonding including ionic as well as covalent bonds are confirmed from electronic properties analysis. The thermal barrier covering manner of MNi₂B₂C (M = Sc, Y, La, Yb, Lu, Th) is also assured from high melting temperature and exceedingly low thermal conductivity values. The reasonable thermal conductive nature of MNi₂B₂C (M = Sc, Y, La, Yb, Lu, Th) is ensured from the values of Debye temperature (θ_D). Analysis of superconducting properties ensures that the titled borocarbide materials contain low transition temperature (T_c) which are good accord with the experimental values.