In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness
constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility …

Boron-rich chalcogenides have been predicted to have excellent properties for optical and
mechanical applications in recent times. In this regard, we report the electronic, optical, and …

The mechanical properties of Os–B compounds containing different boron contents have
been investigated systemically by first-principles calculations. Two previously unreported …

First-principle total energy calculations are employed to provide a fundamental
understanding of the structural, mechanical, and electronic properties of transition metal (M …

Elastic and thermodynamical properties of Nb3X (X= Al, Ga, In, Sn and Sb) compounds are
obtained by performing the band structure calculations, using the FP-LAPW method. The …

In this article, ab initio calculations of unexplored Ti2PB2, Zr2PbB2, and Nb2AB2 [A= P, S]
were performed wherein Ti2PB2 along with its 211 boride phase Ti2PB was predicted for …

We have used density functional theory to study the recently predicted MAX phase borides
Hf 2 AB (A= Pb, Bi) in which the mechanical, electronic, thermal, and optical properties have …

Niobium-based compounds with the A15 structure have been widely applied in fusion
engineering test reactor and superconducting materials. Hence, for a better understanding …

The pressure dependencies of structural properties, stability, mechanical properties,
mechanical anisotropic, linear compressibility, Debye temperature, minimum thermal …

In this article, a detailed study of the recently synthesized MAX phase borides M 2 SB (M= Zr,
Hf and Nb) has been performed via first principles technique. Investigation of mechanical …