First-Principles and Machine Learning Investigation of Pressure-Induced Elastic, Electronic, and Magnetic Behavior in FeZrTiX (X = Al, Si) Heusler Alloys

Key Points

• The aim is to explore the structural, electronic, magnetic, and elastic characteristics of FeZrTiX Heusler alloys under pressure.
• First-principles calculations based on density functional theory (DFT) are employed.
• Analysis includes evaluation of quaternary alloys FeZrTiAl and FeZrTiSi under varying pressure conditions.
• Distinct pressure-induced variations were observed in the elastic and magnetic properties of both alloys.
• The electronic properties reveal significant changes linked to the applied pressure, indicating potential for tuning material behavior in applications.