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<p>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<sub>2</sub>Ru alloy in its D0c crystallographic phase using first-principles density functional theory. Our findings indicate that D0c-Mn<sub>2</sub>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&#xa0;GPa, with a noted compromise in stability at pressures of 50&#xa0;GPa and 100&#xa0;GPa. Additionally, phonon dispersion curves indicate dynamic stability at pressures of 5&#xa0;GPa, 15&#xa0;GPa, 150&#xa0;GPa, and 300&#xa0;GPa. The alloy demonstrates thermodynamic and mechanical stability under pressure, with calculated melting temperatures exceeding 1000&#xa0;K, highlighting the potential of Mn<sub>3</sub>Ru alloy for high-temperature structural applications in aerospace and turbine engine industries.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月19日

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  • B. O. Mnisi,
  • E. M. Benecha,
  • M. M. Tibane

摘要

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 Mn2Ru alloy in its D0c crystallographic phase using first-principles density functional theory. Our findings indicate that D0c-Mn2Ru 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 Mn3Ru alloy for high-temperature structural applications in aerospace and turbine engine industries.