Ab initio investigations of the phase stability in tantalum carbides

2014 ◽  
Vol 80 ◽  
pp. 341-349 ◽  
Author(s):  
Xiao-Xiang Yu ◽  
Christopher R. Weinberger ◽  
Gregory B. Thompson
Keyword(s):  
Ab Initio ◽  
Phase Stability ◽  
Tantalum Carbides

Prediction of thermodynamically stable Li–B compounds at ambient pressure

2017 ◽  
Vol 19 (12) ◽  
pp. 8471-8477 ◽  
Author(s):  
Dian-Hui Wang ◽  
Huai-Ying Zhou ◽  
Chao-Hao Hu ◽  
Yan Zhong ◽  
Artem R. Oganov ◽  
...  
Keyword(s):  
Binary System ◽  
Physical Properties ◽  
Ab Initio ◽  
Crystal Structures ◽  
Phase Stability ◽  
First Principles ◽  
Ambient Pressure

To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.

Phase stability, mechanical, electronic and thermodynamic properties of the Ga3Sc compound: An ab-initio study

2020 ◽  
Vol 122 ◽  
pp. 108304
Author(s):  
F. Semari ◽  
R. Boulechfar ◽  
F. Dahmane ◽  
A. Abdiche ◽  
R. Ahmed ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Phase Stability ◽  
Ab Initio Study

Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations

2014 ◽  
Vol 16 (23) ◽  
pp. 11233-11242 ◽  
Author(s):  
R. C. Longo ◽  
F. T. Kong ◽  
Santosh KC ◽  
M. S. Park ◽  
J. Yoon ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Cathode Materials ◽  
Chemical Potential ◽  
Li Ion Batteries ◽  
Li Ion ◽  
O Phase

The Li–Mn–O phase diagram as a function of the chemical potential of Li and O and the pH.

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