Some new members of MAX family including light-elements: Nanolayered Hf2XY (X= Al, Si, P and Y=B, C, N)

摘要: Abstract The structural, electronic, mechanical and dynamical properties of new members MAX family (Hf 2 XY, X=Al, Si, P Y= B, C, N compounds) with Cr AlC-type structure have been investigated by first-principles density functional plane-wave pseudopotential calculations within generalized gradient approximation. From calculated cohesive energies, all compounds are energetically stable. And, from elastic constants phonon dispersion curves, it is shown that mechanically stable, while the boron including ones dynamically unstable except for Hf PB. At same time, related such as bulk shear moduli calculated. For further characterization, hardnesses determined theoretically. It observed electronic band partial states, stable metallic. Additionally, bonding nature analyzed using 3D 2D electron maps, Mulliken atomic charges bond overlap populations.