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In this study, we have used density functional theory (DFT) basedfirst-principles investigation of the physical properties of prospective NbAlBcompound for the first time. From the analysis of the cohesive energy andenthalpy of formation, it was found that NbAlB is chemically stable. Thephysical properties of NbAlB have been compared and contrasted with thoseobtained for MoAlB. Both these MAB phases are elastically anisotropic,mechanically stable, machinable and brittle materials. Structural and elasticfeatures reflect the layered features. The estimated hardness of NbAlB is 19.0GPa comparable to that of MoAlB (20.8 GPa) suggesting that predicted NbAlB is ahard compound and is suitable for heavy duty industrial applications. NbAlB ismore machinable than MoAlB. Electronic band structure calculations revealconventional metallic behavior with the electronic density of states at theFermi level arising mainly due to the Nb 4d orbitals in NbAlB. The electronicdensity of states at the Fermi level is significantly higher in NbAlB incomparison to MoAlB, indicating that NbAlB is expected to exhibit higher levelof electrical conductivity. Electronic dispersion is highly anisotropic forboth MoAlB and NbAlB with substantially large electronic effective masses inthe out-of-plane directions. The bonding features have been elucidated via theanalysis of the band structure and charge density distribution. Both thecompounds have mixed covalent, ionic and metallic bonding characteristics. TheFermi surfaces of MoAlB and NbAlB consists of electron and hole like sheets.The Debye temperatures of MoAlB and NbAlB are comparable. The estimated meltingtemperature of NbAlB is somewhat lower than that of MoAlB. NbAlB showsexcellent reflection characteristics suitable to be used as an efficient solarreflector. NbAlB is also expected to absorb ultraviolet radiation veryeffectively.

Structural, elastic, electronic, bonding, thermo-mechanical and optical  properties of predicted NbAlB MAB phase in comparison to MoAlB: DFT based  ab-initio insights