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

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Title: Temperatures- and Pressure-Dependent Thermostructural Properties of Ti2AlC MAX-Phase Using Quasi-Harmonic Debye Approximation.
Authors: Rawaid Ali1 (AUTHOR), Shafi, Muhammad2 (AUTHOR), Khan, Muhammad3 (AUTHOR) mkhanchemistry@yahoo.com, Ali, Shabir1 (AUTHOR), Huang, Taihong1 (AUTHOR), Ibrar, Muhammad4 (AUTHOR), Song, Peng1 (AUTHOR) songpeng@163.com, Zada, Amir5 (AUTHOR), Lu, Jiansheng1 (AUTHOR)
Source: Glass Physics & Chemistry. Oct2023, Vol. 49 Issue 5, p493-502. 10p.
Subjects: Gibbs' free energy, Debye temperatures, Internal combustion engines, Heat capacity, Bulk modulus, Thermal expansion, Thermal properties, Gas turbines
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. [ABSTRACT FROM AUTHOR]
Copyright of Glass Physics & Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Temperatures- and Pressure-Dependent Thermostructural Properties of Ti<subscript>2</subscript>AlC MAX-Phase Using Quasi-Harmonic Debye Approximation.
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  Data: <searchLink fieldCode="JN" term="%22Glass+Physics+%26+Chemistry%22">Glass Physics & Chemistry</searchLink>. Oct2023, Vol. 49 Issue 5, p493-502. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Gibbs'+free+energy%22">Gibbs' free energy</searchLink><br /><searchLink fieldCode="DE" term="%22Debye+temperatures%22">Debye temperatures</searchLink><br /><searchLink fieldCode="DE" term="%22Internal+combustion+engines%22">Internal combustion engines</searchLink><br /><searchLink fieldCode="DE" term="%22Heat+capacity%22">Heat capacity</searchLink><br /><searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+expansion%22">Thermal expansion</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+properties%22">Thermal properties</searchLink><br /><searchLink fieldCode="DE" term="%22Gas+turbines%22">Gas turbines</searchLink>
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  Data: 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. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Glass Physics & Chemistry is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1134/S1087659623600163
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      – Code: eng
        Text: English
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        PageCount: 10
        StartPage: 493
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      – SubjectFull: Gibbs' free energy
        Type: general
      – SubjectFull: Debye temperatures
        Type: general
      – SubjectFull: Internal combustion engines
        Type: general
      – SubjectFull: Heat capacity
        Type: general
      – SubjectFull: Bulk modulus
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      – SubjectFull: Thermal expansion
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      – SubjectFull: Thermal properties
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      – SubjectFull: Gas turbines
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      – TitleFull: Temperatures- and Pressure-Dependent Thermostructural Properties of Ti2AlC MAX-Phase Using Quasi-Harmonic Debye Approximation.
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              M: 10
              Text: Oct2023
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