scholarly journals Erratum: Corrigendum: Understanding sodium-ion diffusion in layered P2 and P3 oxides via experiments and first-principles calculations: a bridge between crystal structure and electrochemical performance

2016 ◽  
Vol 8 (7) ◽  
pp. e284-e284 ◽  
Author(s):  
Shaohua Guo ◽  
Yang Sun ◽  
Jin Yi ◽  
Kai Zhu ◽  
Pan Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electrochemical Performance ◽  
First Principles ◽  
Sodium Ion ◽  
First Principles Calculations ◽  
Ion Diffusion

Electronic structure and sodium-ion diffusion in glaserite-type A3−Na1+(MoO4)2 (A = Cs, K) studied with first-principles calculations

2020 ◽  
Vol 357 ◽  
pp. 115484
Author(s):  
A.V. Serdtsev ◽  
D.V. Suetin ◽  
S.F. Solodovnikov ◽  
O.A. Gulyaeva ◽  
N.I. Medvedeva
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Sodium Ion ◽  
First Principles Calculations ◽  
Ion Diffusion

scholarly journals Effects of F-Doping on the Electrochemical Performance of Na2Ti3O7 as an Anode for Sodium-Ion Batteries

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2206 ◽  
Author(s):  
Zehua Chen ◽  
Liang Lu ◽  
Yu Gao ◽  
Qixiang Zhang ◽  
Chuanxiang Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electrochemical Performance ◽  
Specific Capacity ◽  
Rate Capability ◽  
Cycling Performance ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Ion Diffusion ◽  
X Ray Diffraction ◽  
Phase Crystal

The effects of fluorine (F) doping on the phase, crystal structure, and electrochemical performance of Na2Ti3O7 are studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), and electrochemical measurements. F-doping does not change the crystal structure of NTO, although it has an effect on the morphology of the resultant product. As an anode material for sodium-ion batteries, the specific capacity of Na2Ti3O7 exhibits a 30% increase with F-doping owing to the improved sodium ion diffusion coefficient. F-doped Na2Ti3O7 also displays an enhanced rate capability and favourable cycling performance for more than 800 cycles.

First-principles calculations of crystal structure of Ag x Zn 1-x O alloys

2009 ◽  
Author(s):  
Qixin Wan ◽  
Zhihua Xiong ◽  
Dongmei Li ◽  
Guodong Liu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

2017 ◽  
Vol 30 (1) ◽  
pp. 163-173 ◽  
Author(s):  
Hanmei Tang ◽  
Zhi Deng ◽  
Zhuonan Lin ◽  
Zhenbin Wang ◽  
Iek-Heng Chu ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Interfacial Reactions ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

scholarly journals A chemical map of NaSICON electrode materials for sodium-ion batteries

2021 ◽  
Vol 9 (1) ◽  
pp. 281-292
Author(s):  
Baltej Singh ◽  
Ziliang Wang ◽  
Sunkyu Park ◽  
Gopalakrishnan Sai Gautam ◽  
Jean-Noël Chotard ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Electrode Materials ◽  
Chemical Space ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Using first-principles calculations, we chart the chemical space of 3d transition metal-based NaSICON phosphates with the formula NaxMM′(PO4)3 (with M and M′ = Ti, V, Cr, Mn, Fe, Co and Ni). Novel NaSICON compositions were revealed.

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

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