Investigation of the Pressure Dependent Physical Properties of MAX Phase Ti2AlX (X = B, C, and N) Compounds: A First-Principles Study

TL;DR

This study uses first-principles DFT calculations to explore how pressure affects the physical properties of Ti2AlX MAX phases with X = B, C, N, providing new insights into their behavior under different conditions.

Contribution

It is the first comprehensive theoretical investigation into the pressure-dependent physical properties of Ti2AlX MAX phases using DFT methods.

Findings

Pressure influences the structural stability of Ti2AlX compounds.

Electronic properties vary with applied pressure.

Mechanical properties are affected by pressure changes.

Abstract

The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).