<p>The elastic properties, damage tolerances, and thermal conductivities in monoclinic ordered (Al<sub>x</sub>Ga<sub>1-x</sub>)<sub>2</sub>O<sub>3</sub> (x = 0, 0.125, 0.25, 0.375, 0.5) alloys are studied by employing first-principles calculations, exhibiting excellent structural stabilities in various x compositions. A bandgap bowing parameter of 0.78 is estimated, which corresponds to bandgap modifications from 4.61 to 7.02 eV. With the increase of Al concentration, the enhanced hardness, direction-dependent anisotropic sound velocity, reduced elastic anisotropy, accompanying with the transition from ductile to brittle are anticipated. Moreover, the minimum thermal conductivities are calculated to evaluate their high-temperature characteristics. The room-temperature thermal conductivities increase as x increases, where a value of ~ 20 Wm<sup>-1</sup>K<sup>-1</sup> for x = 0.5 is calculated by both the Slack and Debye-Callaway models, corresponding to an enhancement up to 67% compared that of β-Ga<sub>2</sub>O<sub>3</sub>. The temperature-dependent lattice thermal conductivities of (Al<sub>x</sub>Ga<sub>1-x</sub>)<sub>2</sub>O<sub>3</sub> calculations show that the κ values of β-Ga<sub>2</sub>O<sub>3</sub> are 29.68 and 5.94 Wm<sup>-1</sup>K<sup>-1</sup> at 200 K and 1000 K, respectively. The robustly increased lattice thermal conductivity with the rise in Al concentration can be attributed to the increased group velocities, Debye temperatures and the reduced anharmonic scattering phonons due to the reduced Grüneisen parameter. Our systematic thermal conductivity calculations not only suggest the preferred selection of (Al<sub>0.5</sub>Ga<sub>0.5</sub>)<sub>2</sub>O<sub>3</sub> for thermal management operating near or above Debye temperature, but also highlight the design guidelines for optimizing (Al<sub>x</sub>Ga<sub>1-x</sub>)<sub>2</sub>O<sub>3</sub> alloys towards high temperature power electronics.</p>

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Anisotropic elasticity and enhanced thermal conductivity in ordered (AlxGa1-x)2O3 alloys

  • H. Zeng,
  • W. Tang,
  • C. Ma,
  • L. J. Hu,
  • Y. R. Xue,
  • M. Wu

摘要

The elastic properties, damage tolerances, and thermal conductivities in monoclinic ordered (AlxGa1-x)2O3 (x = 0, 0.125, 0.25, 0.375, 0.5) alloys are studied by employing first-principles calculations, exhibiting excellent structural stabilities in various x compositions. A bandgap bowing parameter of 0.78 is estimated, which corresponds to bandgap modifications from 4.61 to 7.02 eV. With the increase of Al concentration, the enhanced hardness, direction-dependent anisotropic sound velocity, reduced elastic anisotropy, accompanying with the transition from ductile to brittle are anticipated. Moreover, the minimum thermal conductivities are calculated to evaluate their high-temperature characteristics. The room-temperature thermal conductivities increase as x increases, where a value of ~ 20 Wm-1K-1 for x = 0.5 is calculated by both the Slack and Debye-Callaway models, corresponding to an enhancement up to 67% compared that of β-Ga2O3. The temperature-dependent lattice thermal conductivities of (AlxGa1-x)2O3 calculations show that the κ values of β-Ga2O3 are 29.68 and 5.94 Wm-1K-1 at 200 K and 1000 K, respectively. The robustly increased lattice thermal conductivity with the rise in Al concentration can be attributed to the increased group velocities, Debye temperatures and the reduced anharmonic scattering phonons due to the reduced Grüneisen parameter. Our systematic thermal conductivity calculations not only suggest the preferred selection of (Al0.5Ga0.5)2O3 for thermal management operating near or above Debye temperature, but also highlight the design guidelines for optimizing (AlxGa1-x)2O3 alloys towards high temperature power electronics.