First-principles study of the magnesiation of olivines: redox reaction mechanism, electrochemical and thermodynamic properties

2012 ◽  
Vol 22 (27) ◽  
pp. 13517 ◽  
Author(s):  
Chen Ling ◽  
Debasish Banerjee ◽  
Wei Song ◽  
Minjuan Zhang ◽  
Masaki Matsui
Keyword(s):  
Reaction Mechanism ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Redox Reaction ◽  
First Principles Study

A first-principles study of the vibrational and thermodynamic properties of GaBixAs1-x alloys

2021 ◽  
Author(s):  
Yan Hong Shen ◽  
You Yu ◽  
Xiang Gang Kong ◽  
Jiang Deng ◽  
Xiao Feng Tian ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Structural, electronic and thermodynamic properties of SrxCa1-xS: A first-principles study

2016 ◽  
Vol 13 (7-9) ◽  
pp. 629-634
Author(s):  
S. Labidi ◽  
M. Boudjendlia ◽  
M. Labidi ◽  
J. Zeroual ◽  
R. Bensalem ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study

Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study

2015 ◽  
Vol 3 (15) ◽  
pp. 8002-8014 ◽  
Author(s):  
ShunLi Shang ◽  
Yi Wang ◽  
Pinwen Guan ◽  
William Y. Wang ◽  
Huazhi Fang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Comprehensive Properties ◽  
Insight Into

Current advances in first-principles methodology, comprehensive properties, quantitative bonding and non-polar nature were revealed for α-sulfur and validated by sulfides.

A first-principles study on the mechanical and thermodynamic properties of (Nb1−xTix)C complex carbides based on virtual crystal approximation

RSC Advances ◽  
2015 ◽  
Vol 5 (125) ◽  
pp. 103686-103694 ◽  
Author(s):  
Guomin Hua ◽  
Dongyang Li
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Virtual Crystal Approximation ◽  
First Principles Study ◽  
Complex Carbides ◽  
C Complex

Tailoring the properties of complex carbides was achieved by component control, which enables it as a better candidate for specific application.

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