Fe–Si networks in Na2FeSiO4 cathode materials

2016 ◽  
Vol 18 (34) ◽  
pp. 23916-23922 ◽  
Author(s):  
P. Wu ◽  
S. Q. Wu ◽  
X. Lv ◽  
X. Zhao ◽  
Z. Ye ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Crystal Structures ◽  
Cathode Materials ◽  
First Principles ◽  
Low Energy ◽  
Adaptive Genetic Algorithm ◽  
First Principles Calculations ◽  
Network Search ◽  
Algorithm Search

Using a combination of adaptive genetic algorithm search, motif-network search scheme and first-principles calculations, we have systematically studied the low-energy crystal structures of Na2FeSiO4.

scholarly journals Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

2018 ◽  
Vol 124 (7) ◽  
pp. 073901 ◽  
Author(s):  
Zejin Yang ◽  
Shunqing Wu ◽  
Xin Zhao ◽  
Manh Cuong Nguyen ◽  
Shu Yu ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Magnetic Properties ◽  
First Principles ◽  
Iron Silicide ◽  
Adaptive Genetic Algorithm ◽  
First Principles Calculations

New Insights into the Crystal Structures of Plutonium Hydrides from First-Principles Calculations

2018 ◽  
Vol 122 (18) ◽  
pp. 10103-10112 ◽  
Author(s):  
Shichang Li ◽  
Bingyun Ao ◽  
Xiaoqiu Ye ◽  
Ruizhi Qiu ◽  
Tao Gao
Keyword(s):  
Crystal Structures ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining

RSC Advances ◽  
2018 ◽  
Vol 8 (45) ◽  
pp. 25534-25545 ◽  
Author(s):  
Joohwi Lee ◽  
Nobuko Ohba ◽  
Ryoji Asahi
Keyword(s):  
Data Mining ◽  
Regression Analysis ◽  
Evolutionary Algorithms ◽  
Crystal Structures ◽  
First Principles ◽  
Efficient Algorithms ◽  
First Principles Calculations ◽  
Oxygen Ion Conductivity ◽  
Oxygen Ion ◽  
Oxygen Ion Conductors

Search for crystal structures of ZrO2 with higher oxygen-ion conductivity by evolutionary algorithms, first-principles calculations, and regression analysis.

The Role of Phase Stability in Ductile, Ordered B2 Intermetallics

2006 ◽  
Vol 980 ◽  
Author(s):  
James R. Morris ◽  
Yiying Ye ◽  
Maja Krcmar ◽  
Chong Long Fu
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Tensile Ductility ◽  
Stacking Faults ◽  
Low Energy ◽  
First Principles Calculations ◽  
Phase Competition ◽  
Transformation Pathway ◽  
Shape Memory Materials

AbstractWe discuss the underlying atomistic mechanism for experimentally observed large tensile ductility in various strongly ordered B2 intermetallic compounds. First-principles calculations demonstrate that all of the compounds exhibit little energy differences between the B2, B27 and B33 phases. These calculations relate observations of ductility in YAg, YCu and ZrCo to shape-memory materials including NiTi. One transformation pathway between the B2 and B33 phases establishes a connection between this phase competition, and stacking faults on the {011}B2 plane. The low energy of such a stacking fault will lead to splitting of the b=<100> dislocations into b/2 partials, observed in ZrCo, TiCo, and in the B19' phase of NiTi. Calculations demonstrate that this pathway is competitive with the traditional pathway for NiTi.

Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations

2013 ◽  
Vol 103 (5) ◽  
pp. 053903 ◽  
Author(s):  
ShunLi Shang ◽  
Yi Wang ◽  
William Y. Wang ◽  
Huazhi Fang ◽  
Zi-Kui Liu
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Low Energy ◽  
First Principles Calculations ◽  
Battery Materials

Identification of cathode materials for lithium batteries guided by first-principles calculations

Nature ◽  
10.1038/33647 ◽  
1998 ◽  
Vol 392 (6677) ◽  
pp. 694-696 ◽  
Author(s):  
G. Ceder ◽  
Y.-M. Chiang ◽  
D. R. Sadoway ◽  
M. K. Aydinol ◽  
Y.-I. Jang ◽  
...  
Keyword(s):  
Lithium Batteries ◽  
Cathode Materials ◽  
First Principles ◽  
First Principles Calculations
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