scholarly journals Thermoelastic Properties of Aluminous Phases in MORB from First‐principles Calculation: Implications for Earth's Lower Mantle

2018 ◽  
Author(s):  
Mengqi Zhao ◽  
Huiqun Zhou ◽  
Kun Yin ◽  
Yicheng Sun ◽  
Xin Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Lower Mantle ◽  
First Principles Calculation ◽  
Thermoelastic Properties

scholarly journals First Principles Calculation of the Stability of Iron Bearing Carbonates at High Pressure Conditions

Minerals ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 54
Author(s):  
Jun Tsuchiya ◽  
Risa Nishida ◽  
Taku Tsuchiya
Keyword(s):  
High Pressure ◽  
High Spin ◽  
First Principles ◽  
Lower Mantle ◽  
Local Density ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Carbonate Minerals ◽  
Pressure Stability ◽  
The Stability

Carbonate minerals such as ferromagnesite (Mg,Fe)CO 3 are suggested to be a possible major deep-carbon host in the lower mantle, because ferromagnesite is possibly stabilized by Fe spin crossover under pressure. However, the behavior of Fe-bearing carbonates under lower mantle pressure conditions has not been suitably examined thus far. Thus, in this study, we investigate the high-pressure stability of ferromagnesite and possible high-pressure structures with the chemical composition of (Mg 0.833 Fe 0.167 )CO 3 via first principles calculation using internally consistent local density approximation with Hubbard parameter (LDA+U) method, which can more accurately account for the electronic state of Fe than the LDA and generalized gradient approximation (GGA) approaches. The enthalpy values obtained via our calculations suggest that (Mg 0.833 Fe 0.167 )CO 3 undergoes phase transition from the R 3 ¯ c structure (high spin) to the P 1 ¯ (high spin) at 50 GPa, and to C2/m (high-spin) structure above 80 GPa, under static 0 K conditions. Therefore, no spin transitions in these carbonate minerals is expected under the lower mantle pressure conditions.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Correction: Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation

2021 ◽  
Vol 2 (8) ◽  
pp. 2759-2759
Author(s):  
Atsushi Suzuki ◽  
Takeo Oku
Keyword(s):  
First Principles ◽  
Mixed Valence ◽  
First Principles Calculation ◽  
Valence States

Correction for ‘Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation’ by Atsushi Suzuki et al., Mater. Adv., 2021, DOI: 10.1039/D0MA00994F.

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