scholarly journals FIRST-PRINCIPLES CALCULATIONS OF THE STATE EQUATIONS AND RELATIVE STABILITY OF IRON CARBIDES AT THE EARTH’S CORE PRESSURES

2015 ◽  
Vol 56 (1) ◽  
Keyword(s):  
First Principles ◽  
Relative Stability ◽  
The State ◽  
First Principles Calculations ◽  
State Equations ◽  
Earth’S Core ◽  
Iron Carbides ◽  
Earth's Core

scholarly journals First-principles calculations of properties of orthorhombic iron carbideFe7C3at the Earth's core conditions

2015 ◽  
Vol 91 (21) ◽  
Author(s):  
Zamaan Raza ◽  
Nina Shulumba ◽  
Nuala M. Caffrey ◽  
Leonid Dubrovinsky ◽  
Igor A. Abrikosov
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

First principles calculations on crystalline and liquid iron at Earth's core conditions

1997 ◽  
Vol 106 ◽  
pp. 205-218 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Gilles A. de Wijs ◽  
Georg Kresse ◽  
Mike Gillan ◽  
Geoffrey D. Price
Keyword(s):  
Liquid Iron ◽  
First Principles ◽  
First Principles Calculations ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

scholarly journals First-principles simulations of liquid Fe-S under Earth’s core conditions

1998 ◽  
Vol 58 (13) ◽  
pp. 8248-8256 ◽  
Author(s):  
Dario Alfè ◽  
Michael J. Gillan
Keyword(s):  
First Principles ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

scholarly journals Oxygen in the Earth's core: a first-principles study

1999 ◽  
Vol 110 (3-4) ◽  
pp. 191-210 ◽  
Author(s):  
Dario Alfè ◽  
G.David Price ◽  
Michael J. Gillan
Keyword(s):  
First Principles ◽  
Earth’S Core ◽  
Earth's Core ◽  
First Principles Study
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