The tetragonal ternary borides Mo2MB2 (M= Fe, Mn) and their solid solutions are promising
candidates for tungsten-free wear-resistant alloys. In this study, we investigated the …

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 …

We have carried out a first-principles investigation of mechanical, electronic, thermodynamic
and optical properties of the recently predicted thermodynamically stable MAX phase boride …

Although TM 2 AlC is a promising high-temperature material, the relationship between the
mechanical and thermodynamic properties of TM 2 AlC is unknown. In particular, the …

A systematic ab initio study within the density functional theory is employed to investigate the
structural, mechanical, elasto-acoustic, and anisotropic properties of Ae PdH 3 (Ae= Ca, Sr …

Binary carbides demonstrate an attractive set of physical properties that are suitable for
numerous and diverse applications. In the present study, we have explored the structural …

This study explored the physical properties of MAX phase borides, M 2 GaB (M= Sc, V, Nb,
Ta), aided by the density functional theory (DFT) for the first time. The optimized lattice …

Abstract 212 MAX phase borides are new additions to the MAX phase family with enhanced
thermo-mechanical properties. In this article, first-principles calculations have been carried …

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 …

As lead-free halide perovskite material has favourable applications toward solar cells and
renewable energy resources. This paper aims to study the optoelectronic, thermoelectric …