Creation of a boron carbide-based Ti3AlBC (312) MAX phase: a route to novel MXenes for energy storage

Abstract

A novel boron carbide (B₄C)-based Ti₃AlBC (312) MAX phase was predicted for the first time via density functional theory (DFT). The stability of the MAX phase was confirmed by mechanical and thermal property analyses. The computational details revealed the attractive properties of Ti₃AlBC, indicating its potential as an advanced material with improved characteristics. Its thermodynamic properties are reported as a function of temperature, indicating its potential for energy storage applications.