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Temperatures- and Pressure-Dependent Thermostructural Properties of Ti2AlC MAX-Phase Using Quasi-Harmonic Debye Approximation

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Abstract

A first principle study was performed to investigate the electronic and thermostructural properties of the Ti2AlC MAX-phase using quasi-harmonic Debye approximation. The thermodynamical properties of Ti2AlC MAX-phase at various temperatures and pressure were calculated via the quasi-harmonic Debye approximation and explored the role of temperature and pressure on heat capacity, bulk modulus, thermal expansion coefficient, Debye temperature, enthalpy, entropy, and Gibbs free energy. Surprisingly, both the bulk modulus and Debye temperature was observed to drop with increase in temperature. However, a rise in both occurred as the pressure gradually builds up. This suggests that the heat capacity is influenced by pressure and temperature in opposing ways. The observation of increase in both heat capacities (Cp and Cv) due to increase in temperature infers an increase in the thermal velocity of the atoms. Consequently, the thermal velocity of the atoms decreases with a decrease in pressure which affects Cp and Cv, respectively. In addition, the Gibbs free energy slope increased at a little rate at constant pressure. These novel results possessing improved thermostructural properties could be useful for high-temperature fatigue-resistant applications specially in a gas turbine engine.

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Funding

The present work was supported by the National Natural Science Foundation of China under Grant no. 51961019, and the Yunnan Province Science Technology Major Project no. 2019ZE001.

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Authors and Affiliations

  1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, 650093, Kunming, China

    Rawaid Ali, Shabir Ali, Taihong Huang, Peng Song & Jiansheng Lu

  2. School of Physics and Electronics, Shandong Normal University, 250014, Jinan, China

    Muhammad Shafi

  3. Department of Metallurgical and Materials Engineering, Middle East Technical University, 06800, Ankara, Turkey

    Muhammad Khan

  4. Department of Physics, Islamia College Peshawar, Peshawar, 25120, Khyber Pakhtunkhwa, Pakistan

    Muhammad Ibrar

  5. Department of Chemistry, Abdul Wali Khan University Mardan, 23200, Khyber Pakhtunkhwa, Pakistan

    Amir Zada

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  1. Rawaid Ali
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Correspondence to Muhammad Khan or Peng Song.

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CONFLICT OF INTEREST

The authors declare that they have no conflicts of interest.

AUTHORS’ CONTRIBUTIONS

Rawaid Ali, Muhammad Shafi, Muhammad Khan and Muhammad Ibrar designed and write the main manuscript. Professor Jiansheng Lu, Peng Song and Taihong Huang, were provided different characterizations as well financial support. Amir Zada, and Shabir Ali, reviewed the manuscript and helped with some structures design by using various softwares.

AVAILABILITY OF DATA AND MATERIALS

It is stated that all datasets on which the conclusions of the paper rely are included in the supplementary information files. Whereas, the raw data supporting the conclusion of this article will be made available by the authors, without undue reservation.

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Rawaid Ali, Shafi, M., Khan, M. et al. Temperatures- and Pressure-Dependent Thermostructural Properties of Ti2AlC MAX-Phase Using Quasi-Harmonic Debye Approximation. Glass Phys Chem 49, 493–502 (2023). https://doi.org/10.1134/S1087659623600163

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  • DOI: https://doi.org/10.1134/S1087659623600163

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