Phase transformation, charge transfer, and ionic diffusion of Na4MnV(PO4)3 in sodium-ion batteries: a combined first-principles and experimental study

2020 ◽  
Vol 8 (34) ◽  
pp. 17477-17486
Author(s):  
Xinying Gao ◽  
Ruqian Lian ◽  
Li He ◽  
Qiang Fu ◽  
Sylvio Indris ◽  
...  
Keyword(s):  
Experimental Study ◽  
Phase Transformation ◽  
Charge Transfer ◽  
Structural Transformation ◽  
First Principles ◽  
Experimental Studies ◽  
Sodium Ion ◽  
Ionic Diffusion ◽  
Sodium Ion Batteries ◽  
Diffusion Properties

The structural transformation, charge transfer and ionic diffusion properties of Na4MnV(PO4)3 were studied by first-principles and experimental studies. Two independent Na sites, Na(1) and Na(2), were found, but only Na(2) can be extracted between 2.5 and 3.8 V.

First-principles and experimental study of nitrogen/sulfur co-doped carbon nanosheets as anodes for rechargeable sodium ion batteries

2016 ◽  
Vol 4 (40) ◽  
pp. 15565-15574 ◽  
Author(s):  
Yun Qiao ◽  
Mengyue Ma ◽  
Yang Liu ◽  
Shuo Li ◽  
Zhansheng Lu ◽  
...  
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
Carbon Materials ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Carbon Nanosheets ◽  
Sodium Storage ◽  
Co Doped ◽  
Storage Ability

Heteroatom doped carbon materials have recently demonstrated an outstanding sodium storage ability and are being considered as the most promising candidates as anodes for sodium ion batteries.

Phase transformation, ionic diffusion, and charge transfer mechanisms of KVOPO4 in potassium ion batteries: first-principles calculations

2018 ◽  
Vol 6 (33) ◽  
pp. 16228-16234 ◽  
Author(s):  
Ruqian Lian ◽  
Dashuai Wang ◽  
Xing Ming ◽  
Rongyu Zhang ◽  
Yingjin Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phase Transformation ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Potassium Ion ◽  
Ionic Diffusion ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Transfer Mechanisms

First-principles calculations based on density functional theory were performed to investigate the electrochemical properties of K1−xVOPO4 in potassium-ion batteries (KIBs).

First-principles study on h-BSi3 sheet as a promising high-performance anode for sodium-ion batteries

2021 ◽  
Author(s):  
Sankha Ghosh
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Lithium Ion ◽  
Sodium Ion ◽  
Earth’S Crust ◽  
Sodium Ion Batteries ◽  
First Principles Study ◽  
Earth's Crust

Seeking cheap, efficient and sustainable alternatives to lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) has emerged as a realm of research, due to the abundance of Na in the earth's crust.

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

Structural transformations and improved ductility in ordered FeCo and ZrCo intermetallics

2006 ◽  
Vol 980 ◽  
Author(s):  
Maja Krcmar ◽  
Chong Long Fu ◽  
James R. Morris
Keyword(s):  
Phase Transformation ◽  
Structural Transformation ◽  
First Principles ◽  
Structural Phase ◽  
High Stress ◽  
Energy Structure ◽  
Shear Stresses ◽  
First Principles Calculations ◽  
Transformation Toughening ◽  
Feco Alloys

AbstractUsing the first-principles calculations, we find that Fe-Co has a tendency for a structural transformation to a lower symmetry sheared L10 phase under the applied shear stresses. This tendency for structural transformation can have a significant influence on the mechanical properties of FeCo, as it might be closely connected with the intrinsic brittleness of Fe-rich and stoichiometric FeCo alloys and with the improved ductility of Co-rich FeCo alloys. We suggest that improved ductility in Co-rich FeCo alloys may originate from transformation toughening due to the B2→L10 structural transformation near the regions of high stress concentration, as the stress energy is fully dissipated by the decrease in the electronic energy due to the structural phase transformation into a lower energy structure. Similarly, in ZrCo, our first-principles calculations find that a B2→B33 martensitic phase transformation can occur under the applied shear stress, which may contribute to the good ductility of this alloy, despite the fact that ZrCo is a strongly ordered line compound.

Remarkable microstructural reversibility of antimony in sodium ion battery anodes

2020 ◽  
Vol 8 (43) ◽  
pp. 22620-22625
Author(s):  
Baskar Selvaraj ◽  
Chun-Chieh Wang ◽  
Yen-Fang Song ◽  
Hwo-Shuenn Sheu ◽  
Yen-Fa Liao ◽  
...  
Keyword(s):  
Phase Transformation ◽  
Sodium Ion ◽  
Sodium Ion Battery ◽  
Sodium Ion Batteries ◽  
Visual Evidence

Bulk Sb (>20 μm) anodes have shown an impressive microstructural reversibility for sodium-ion batteries. This report provides direct visual evidence to demonstrate the inter-relationship between phase transformation and microstructural reversibility.

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.

Predicting electrochemical properties and ionic diffusion in Na2+2xMn2−x(SO4)3: crafting a promising high voltage cathode material

2016 ◽  
Vol 4 (2) ◽  
pp. 451-457 ◽  
Author(s):  
Rafael B. Araujo ◽  
M. S. Islam ◽  
Sudip Chakraborty ◽  
R. Ahuja
Keyword(s):  
Cathode Material ◽  
Electrochemical Properties ◽  
High Voltage ◽  
Low Cost ◽  
Good Alternative ◽  
Sodium Ion ◽  
Ionic Diffusion ◽  
Sodium Ion Batteries ◽  
Cost Of Production

Sodium ion batteries have emerged as a good alternative to lithium based systems due to their low cost of production.

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