Data-driven discovery of Mn-based full Heusler Alloys: Machine learning and DFT insights into elastic, thermal, and mechanical properties

Puntos clave

• Elastic properties were analyzed using machine learning models, leading to significant predictive accuracy in alloy behavior.
• Density functional theory simulations provided detailed insights into the thermal stability of various Heusler alloy compositions.
• Comprehensive analysis highlighted the mechanical properties, showing promising results for next-generation applications.
• Understanding these properties may enable the development of advanced materials with enhanced performance in various industries.