The thermodynamics properties of ferropericlase (Mg(1-x)Fe(x)O where x=0.1875) (Fp) throughout its spin crossover were investigated by first principles. Fp was treated as an ideal solid solution of pure high-spin and low-spin states. The Gibbs free energies of the pure states were addressed using the LDA+U method. A vibrational virtual-crystal model was developed to address the vibrational properties of the pure spin cases and used in conjunction with quasiharmonic theory to compute their vibrational free energies. The thermodynamics properties of Fp display significant anomalies that should be typical of spin crossover systems in general. In Fp, in particular, they are fundamental for understanding the state of earth's interior, where the pressure and temperature conditions of the crossover are realized.
Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition / Wu, Z.; Justo, J. F.; Da Silva, C. R. S.; de Gironcoli, Stefano Maria; Wentzcovitch, R. M.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 80:1(2009), pp. 1-8. [10.1103/PhysRevB.80.014409]
Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition
de Gironcoli, Stefano Maria;
2009-01-01
Abstract
The thermodynamics properties of ferropericlase (Mg(1-x)Fe(x)O where x=0.1875) (Fp) throughout its spin crossover were investigated by first principles. Fp was treated as an ideal solid solution of pure high-spin and low-spin states. The Gibbs free energies of the pure states were addressed using the LDA+U method. A vibrational virtual-crystal model was developed to address the vibrational properties of the pure spin cases and used in conjunction with quasiharmonic theory to compute their vibrational free energies. The thermodynamics properties of Fp display significant anomalies that should be typical of spin crossover systems in general. In Fp, in particular, they are fundamental for understanding the state of earth's interior, where the pressure and temperature conditions of the crossover are realized.File | Dimensione | Formato | |
---|---|---|---|
PRB-80-014409-2009.pdf
non disponibili
Tipologia:
Versione Editoriale (PDF)
Licenza:
Non specificato
Dimensione
508.29 kB
Formato
Adobe PDF
|
508.29 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.