<p>Elastic constants are calculated as a function of temperature and Gd content for hexagonal close-packed Mg–Gd alloys in solid solution based on first-principle alloying theory and quasi-harmonic approximation derived from self-consistent free energy calculations. All the single-crystal elastic constants decrease at varied degrees with increasing temperature, in which <i>C</i><sub>11</sub> and C<sub>33</sub> exhibit relatively large negative temperature coefficient. With increasing Gd content, <i>C</i><sub>11</sub> increases obviously at finite temperatures, while the other elastic parameters decrease gradually. <i>C</i><sub>11</sub> and <i>C</i><sub>12</sub> indicate relatively large positive and negative alloying coefficients, respectively, which change obviously upon the change of temperature. The polycrystalline elastic moduli and elastic anisotropy decline obviously with increasing temperature. The present advance in thermo-elasticity enhances the understanding required for the intelligent design of Mg alloys toward high-temperature applications.</p> Graphical Abstract <p></p>

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Thermo-elastic Properties of Mg–Gd Solid Solutions from First-Principle Calculations

  • Cuihong Wang,
  • Zhihua Dong,
  • Lei Wang,
  • Dingfei Zhang,
  • Ang Zhang,
  • Shengwen Bai,
  • Levente Vitos,
  • Bin Jiang

摘要

Elastic constants are calculated as a function of temperature and Gd content for hexagonal close-packed Mg–Gd alloys in solid solution based on first-principle alloying theory and quasi-harmonic approximation derived from self-consistent free energy calculations. All the single-crystal elastic constants decrease at varied degrees with increasing temperature, in which C11 and C33 exhibit relatively large negative temperature coefficient. With increasing Gd content, C11 increases obviously at finite temperatures, while the other elastic parameters decrease gradually. C11 and C12 indicate relatively large positive and negative alloying coefficients, respectively, which change obviously upon the change of temperature. The polycrystalline elastic moduli and elastic anisotropy decline obviously with increasing temperature. The present advance in thermo-elasticity enhances the understanding required for the intelligent design of Mg alloys toward high-temperature applications.

Graphical Abstract