In this work, we use first-principles calculations to predict the structural electronic, elastic,
and thermal properties of TM 5 Si 3 C (TM= Ti, Cr, Y) carbides. The calculated formation …

MAX phase series materials have the excellent thermal, electrical and mechanical
properties and have great research potential. To achieve a comprehensive understanding of …

Surface wear-resistant coatings are an effective way to protect tools and provide certain
desired properties; however, these coatings often fail prematurely owing to their low plastic …

During the current study, structural, electrical, elastic, and thermal properties of TM 5 Si 3 N
(TM= V, Nb, and Ta) Nowotny phase were researched using first-principles calculations. The …

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 …

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 structural, mechanical and electronic properties of (TaNbHfTiZr) C high entropy carbide
are studied by using density functional theory in conjunction with special quasi-random …

First-principles calculations based on density functional theory (DFT) were employed to
explore the anisotropies in elastic and thermal properties of six Zr-Al-N ternary nitrides (Zr 2 …

The first-principles calculations were used to predict the anisotropic elasticity and thermal
properties of hexagonal (hP4-WB 3, hP8-WB 3 and hP16-WB 3) and trigonal (hR24-WB 3) …

In this paper, the elastic properties, Debye temperatures, thermal conductivities, and sound
velocities of MBN nitrides are explained systematically by considering the first-principles …