In order to improve the properties of Hf 2 Si, we design six transition metals (TM= Zr, Nb, Mo,
Tc, W and Re) doped in Hf 2 Si. The effect of TM elements on the properties of Hf 2 Si was …

The elastic properties, thermal properties, and damage tolerance of one cubic (C-CrH) and
two hexagonal (H1-CrH and H2-CrH) CrH hydrides were investigated using first-principles …

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 …

First-principles techniques were used to determine the mechanical characteristics, electronic
structure and thermal characteristics of the ternary intermetallics ZrAlNi, ZrAlNi 2, ZrAl 5 Ni 2 …

In this work, we have employed the first‐principles calculations to investigate the phase
stability and mechanical and optoelectronic characteristics of Hf2AX (A═ Al, Si and X═ C …

The elemental diversity is critical for identifying ternary MAB phases with exceptional
properties by tuning bonding types and strength between constitutive atoms. The …

Abstract The M 2 GaB (M= Ti, Zr, Mo, Hf) MAX phase borides were investigated in the
present study. We have calculated the fracture toughness, brittleness index, acoustic …

Bismuth silicates are the excellent semiconductor materials with excellent physical and
chemical properties. In this paper, the physical properties of four Bi-Si-O crystals such as …

The discovery of a series of MAX phases, Zr2Se (B1‐xSex), with Se at both A‐and X‐sites,
drives a new chemical diversity to the MAX family. Here, we employed the density functional …

The MAX phases' unique mixture of ceramic and metallic features makes them appealing for
various technological uses. Zr 3 PbC 2 and Hf 3 PbC 2, two Pb-based MAX phases, were …