Stability of Novel D0c Mn3Ru Alloy Under Variable Pressure Conditions: A First-Principles DFT Study

Abstract Ruthenium-based alloys hold significant potential for aerospace applications due to their unique high-temperature and structural properties. In this study, we examine the effects of pressure on the structural, electronic, and mechanical properties of the Mn 2 Ru alloy in its D0c crystallographic phase using first-principles density functional theory. Our findings indicate that D0c-Mn 2 Ru maintains a negative heat of formation across a wide range of pressure conditions, confirming its thermodynamic stability. Analysis of the density of states reveals enhanced metallic conductivity with increasing pressure. Elastic constant calculations demonstrate mechanical stability at pressures of up to 300 GPa, with a noted compromise in stability at pressures of 50 GPa and 100 GPa. Additionally, phonon dispersion curves indicate dynamic stability at pressures of 5 GPa, 15 GPa, 150 GPa, and 300 GPa. The alloy demonstrates thermodynamic and mechanical stability under pressure, with calculated melting temperatures exceeding 1000 K, highlighting the potential of Mn 3 Ru alloy for high-temperature structural applications in aerospace and turbine engine industries.