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Effect of surface conversion on thermodynamic properties of bulk aluminum oxide (Al2O3) at high pressure and temperature: First principle study

Author

Listed:
  • Shabir Ali

    (College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing 100124, P. R. China)

  • Xinhua Wang

    (College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing 100124, P. R. China)

  • Ghulam Rasool

    (College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing 100124, P. R. China)

  • Amjad Ali

    (College of Mechanical and Energy Engineering, Beijing University of Technology, Beijing 100124, P. R. China)

  • Rawaid Ali

    (��College of Physics and Electronic Information, Yunnan Normal University, Kunming, Yunnan 650500, P. R. China)

  • Khuloud A. Alibrahim

    (�Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh 11671, Saudi Arabia)

  • Abdullah N. Alodhayb

    (�Research Chair for Tribology, Surface, and Interface Sciences, Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia)

  • Sajid Rauf

    (��College of Mechatronics and Control Engineering, Shenzhen University, Shenzhen 518000, P. R. China)

Abstract

Aluminum oxide (Al2O3) is a widely used ceramic material known for its high-temperature stability, which makes it valuable in a variety of industrial applications. The conversion from bulk to surface modification may lead to substantial changes in their thermodynamic properties. Consequently, this study endeavors to resolve the primary thermodynamic properties of Al2O3 by employing DFT calculation. The FP-LAPW+lo method is first used in the WIEN2K software to determine the surface of bulk Al2O3 with varying thicknesses. The thermodynamic parameters of Al2O3 at high pressure and elevated temperature, such as bulk modulus, thermal expansion coefficient, heat capacity, entropy, enthalpy and Debye temperature are investigated with the help of the quasi-harmonic Debye model in the Gibbs2 package. The calculated thermodynamic parameters of the Al2O3 agree with earlier findings. The results reveal that with increasing thickness, the thermal expansion coefficient and entropy decrease while the enthalpy increases, indicating that Al2O3 can be a suitable candidate for various energy and electronic industrial applications.

Suggested Citation

  • Shabir Ali & Xinhua Wang & Ghulam Rasool & Amjad Ali & Rawaid Ali & Khuloud A. Alibrahim & Abdullah N. Alodhayb & Sajid Rauf, 2025. "Effect of surface conversion on thermodynamic properties of bulk aluminum oxide (Al2O3) at high pressure and temperature: First principle study," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 36(11), pages 1-17, November.
    • Handle: RePEc:wsi:ijmpcx:v:36:y:2025:i:11:n:s0129183125500196
    DOI: 10.1142/S0129183125500196
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