This study explored the phase stability of TM 3 AlC 2 (TM= Ti, Zr and Hf) and related ternary
competing MAX phases, as well as the elastic properties, ideal tensile strength, electronic …

In this paper, we have investigated the structural, elastic, optoelectronic and thermoelectric
properties of the new half‐Heusler alloys TiXSb (X: Ru, Pt) and Ti2RuPtSb2 double half …

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 …

The first-principles calculations are employed herein to predict the electronic, elastic, and
thermal properties, fracture toughness, and damage tolerance of TM 5 Si 3 B (TM= V and …

The primary goal of this work is to provide a DFT investigation report on the stability and
mechanical, electronic, and thermal properties of the new MAX-phase compounds M 3 GaC …

Improving brittle behavior and mechanical properties is still a big challenge for high-
temperature structural materials. By means of first-principles calculations, in this paper, we …

The development of artificial intelligence (AI), particularly, data science and machine
learning (ML), is revolutionizing the field of material science. Yet, some inevitable key …

As so far, the investigation and application of transition metal silicon-based materials have
attracted wide attention. Tantalum-based silicides are one of the most important silicon …

Through an ab-initio calculation employing the full-potential linearised augmented plane-
wave (FP-LAPW) method, we present detailed computational results of the physical …