scholarly journals First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs

2017 ◽  
Vol 19 (22) ◽  
pp. 14462-14470 ◽  
Author(s):  
F. Bianchini ◽  
H. Fjellvåg ◽  
P. Vajeeston
Keyword(s):  
Electrochemical Properties ◽  
Structural Stability ◽  
Configuration Space ◽  
Cathode Materials ◽  
First Principles ◽  
Diffusion Barriers ◽  
First Principles Study ◽  
And Diffusion

We present a DFT-based study of Na orthosilicates Na2MSIO4 (M = Mn, Fe, CO, Ni), promising novel cathode materials. The configuration space is explored, and the Na intercalation potential and diffusion barriers are calculated.

scholarly journals Diffusion of tellurium at nickel grain boundaries: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8421-8428 ◽  
Author(s):  
C. Y. Wang ◽  
H. Han ◽  
D. Wickramaratne ◽  
W. Zhang ◽  
H. Wang ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Diffusion Barriers ◽  
Atomic Structures ◽  
First Principles Study ◽  
And Diffusion

The atomic structures, stabilities, segregation behaviors and diffusion barriers of Te are studied for the bulk, surfaces and four kinds of GBs of nickel. Te behavior is found to be very sensitive to the GB type. The effect of strain on diffusion is strong for different GBs.

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