Assessment of the Heat Capacity by Thermodynamic Approach Based on Density Functional Theory Calculations
The theoretical aspects of the thermodynamic calculation of the Gibbs energy and heat capacity of a crystalline system within the frame of the Density Functional Theory (DFT) are introduced in the present chapter. Various approximations of phonon motion (harmonic, quasiharmonic, and anharmonic) and...
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| Autores principales: | , , |
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| Formato: | Capítulo de libro |
| Lenguaje: | inglés |
| Publicado: |
IntechOpen
2022
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| Materias: | |
| Acceso en línea: | https://www.intechopen.com/chapters/81365 |
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| Sumario: | The theoretical aspects of the thermodynamic calculation of the Gibbs energy and heat capacity of a crystalline system within the frame of the Density Functional Theory (DFT) are introduced in the present chapter. Various approximations of phonon motion (harmonic, quasiharmonic, and anharmonic) and their effects on the thermodynamic properties are discussed. The theoretical basis of the thermodynamic approach of the heat capacity of crystals for given thermodynamic conditions is presented, having as example six polymorphs of the magnesium hydrides. |
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| ISBN: | 978-1-80355-321-4 |
| DOI: | 10.5772/intechopen.104083 |