First-principles modelling of Earth and planetary materials at high pressures and temperatures

2006 ◽  
Vol 69 (8) ◽  
pp. 2365-2441 ◽  
Author(s):  
M J Gillan ◽  
D Alfè ◽  
J Brodholt ◽  
L Vočadlo ◽  
G D Price
Keyword(s):  
First Principles ◽  
High Pressures ◽  
High Pressures And Temperatures ◽  
Planetary Materials

First-Principles Modelling of Earth and Planetary Materials at High Pressures and Temperatures

ChemInform ◽  
2007 ◽  
Vol 38 (34) ◽  
Author(s):  
M. J. Gillan ◽  
D. Alfe ◽  
J. Brodholt ◽  
L. Vocadlo ◽  
G. D. Price
Keyword(s):  
First Principles ◽  
High Pressures ◽  
High Pressures And Temperatures ◽  
Planetary Materials

THERMODYNAMIC PROPERTIES OF MgSiO3 POST-PEROVSKITE

2010 ◽  
Vol 24 (03) ◽  
pp. 315-324
Author(s):  
ZI-JIANG LIU ◽  
XIAO-WEI SUN ◽  
CAI-RONG ZHANG ◽  
LI-NA TIAN ◽  
YUAN GUO
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
High Pressures ◽  
Local Density ◽  
Harmonic Approximation ◽  
Debye Model ◽  
Functional Theory ◽  
High Pressures And Temperatures ◽  
First Time

The thermodynamic properties of MgSiO 3 post-perovskite are predicted at high pressures and temperatures using the Debye model for the first time. This model combines with ab initio calculations within local density approximation using pseudopotentials and a plane wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. It is found that the calculated equation of state of MgSiO 3 post-perovskite is in excellent agreement with the latest observed values. Based on the first-principles study and the Debye model, the thermal properties including the Debye temperature, the heat capacity, the thermal expansion, and the entropy are obtained in the whole pressure range from 0 to 150 GPa and temperature range from 0 to 2000 K.

PROPERTIES OF THE PLANETARY MATERIALS He, SiO2, AND N2 AT DYNAMIC HIGH PRESSURES AND TEMPERATURES

1984 ◽  
Vol 45 (C8) ◽  
pp. C8-105-C8-107
Author(s):  
W. J. Nellis ◽  
N. C. Holmes ◽  
A. C. Mitchell ◽  
M. Van Thiel ◽  
H. B. Radousky ◽  
...  
Keyword(s):  
High Pressures ◽  
High Pressures And Temperatures ◽  
Planetary Materials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Wide-range equations of state for organic liquids

2007 ◽  
Vol 5 ◽  
pp. 113-120 ◽  
Author(s):  
R.Kh. Bolotnova
Keyword(s):  
High Pressures ◽  
Equations Of State ◽  
Organic Liquids ◽  
Liquid Phases ◽  
Wide Range ◽  
High Pressures And Temperatures

The method of construction the wide-range equations of state for organic liquids, describing the gas and liquid phases including dissociation and ionization which occurs during an intense collapse of steam bubbles and accompanied by ultra-high pressures and temperatures, is proposed.

scholarly journals The thermal conductivity of the Earth's core and implications for its thermal and compositional evolution

2020 ◽  
Author(s):  
Kenji Ohta ◽  
Kei Hirose
Keyword(s):  
Thermal Conductivity ◽  
High Pressure ◽  
Thermal History ◽  
Diamond Anvil Cell ◽  
High Pressures ◽  
Iron Alloys ◽  
Compositional Evolution ◽  
The Earth ◽  
Diamond Anvil ◽  
High Pressures And Temperatures

Abstract Precise determinations of the thermal conductivity of iron alloys at high pressures and temperatures are essential for understanding the thermal history and dynamics of the metallic cores of the Earth. We review relevant high-pressure experiments using a diamond-anvil cell and discuss implications of high core conductivity for its thermal and compositional evolution.

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