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<p>This article presents <i>ab initio</i> research on the structural stability, mechanical, and thermodynamic properties of magnesium–iridium alloys. Using the VASP program, thermodynamic properties such as free energy, specific heat, phonon dispersion, and thermal expansion coefficient were determined. Mechanical properties, including bulk, Young’s, and shear modulus, Poisson’s ratio, Vickers hardness, wave velocities, and Debye temperature, were also calculated. Due to dynamic instability, the Ir<sub>3</sub>Mg<sub>13</sub> phase’s mechanical properties were not assessed. This theoretical study is a preliminary investigation into the magnesium–iridium system’s phases.</p> Graphical abstract <p></p>

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Magnesium alloys explored: Theoretical insights into the Ir–Mg alloy materials’ genome

  • 期刊论文

  • 发表日期：

    2025年3月31日

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  • Wojciech Gierlotka,
  • Adam Dębski,
  • Władysław Gąsior

摘要

This article presents ab initio research on the structural stability, mechanical, and thermodynamic properties of magnesium–iridium alloys. Using the VASP program, thermodynamic properties such as free energy, specific heat, phonon dispersion, and thermal expansion coefficient were determined. Mechanical properties, including bulk, Young’s, and shear modulus, Poisson’s ratio, Vickers hardness, wave velocities, and Debye temperature, were also calculated. Due to dynamic instability, the Ir3Mg13 phase’s mechanical properties were not assessed. This theoretical study is a preliminary investigation into the magnesium–iridium system’s phases.

Graphical abstract