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

Shabir Ali, Xinhua Wang, Ghulam Rasool, Amjad Ali, Rawaid Ali, Khuloud A. Alibrahim, Abdullah N. Alodhayb and Sajid Rauf
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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

International Journal of Modern Physics C (IJMPC), 2025, vol. 36, issue 11, 1-17

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.

Keywords: Al2O3; DFT calculation; surface conversion; thickness; thermodynamics properties (search for similar items in EconPapers)
Date: 2025
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DOI: 10.1142/S0129183125500196

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