Computational assessment of structural, mechanical, and thermal properties of ordered MAX phases V2ZrSiC2 and Ti2ZrSiC2 for high-temperature applications

Key Points

• The aim is to assess the structural, mechanical, and thermal properties of V2ZrSiC2 and Ti2ZrSiC2 for high-temperature applications.
• Used all-electron full-potential linearized augmented plane wave density functional theory (FP-LAPW DFT) with generalized gradient approximation (GGA-PBE)
• Examined the ordered MAX phases V2ZrSiC2 and Ti2ZrSiC2
• Analyzed properties like stiffness, anisotropy, and transport characteristics
• Identified significant mechanical and thermal properties suitable for high-temperature applications
• Demonstrated variability in stiffness and anisotropy between the two MAX phases
• Revealed potential for tailored transport properties through chemical ordering