Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability

2015 ◽  
Vol 119 (46) ◽  
pp. 14705-14719 ◽  
Author(s):  
Justin B. Haskins ◽  
Charles W. Bauschlicher ◽  
John W. Lawson
Keyword(s):  
Electronic Structure ◽  
Ionic Liquids ◽  
Ab Initio ◽  
Electrochemical Stability ◽  
Ab Initio Simulations

scholarly journals Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches

2009 ◽  
Vol 70 (5) ◽  
pp. 796-803 ◽  
Author(s):  
Yuri F. Zhukovskii ◽  
Sergei Piskunov ◽  
Nicola Pugno ◽  
Baiba Berzina ◽  
Laima Trinkler ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Simulations ◽  
Atomic And Electronic Structure ◽  
Bn Nanotubes

Electronic structure of α-Al2O3: Ab initio simulations and comparison with experiment

JETP Letters ◽  
2007 ◽  
Vol 85 (3) ◽  
pp. 165-168 ◽  
Author(s):  
T. V. Perevalov ◽  
A. V. Shaposhnikov ◽  
V. A. Gritsenko ◽  
H. Wong ◽  
J. H. Han ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Simulations ◽  
Comparison With Experiment ◽  
Α Al2o3

scholarly journals The electronic origins of the “rare earth” texture effect in magnesium alloys

2021 ◽  
Author(s):  
Reza Mahjoub ◽  
Nikki Stanford
Keyword(s):  
Electronic Structure ◽  
Rare Earth ◽  
Grain Boundary ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Magnesium Alloys ◽  
Ab Initio Simulations ◽  
Texture Effect ◽  
Complex Boundaries ◽  
Re Elements

Abstract Although magnesium alloys are lightweight, recyclable and relatively cheap, they suffer from poor ductility. This can be improved by the addition of rare earth (RE) elements, and this is now a well-established criterion for wrought alloy design. It is notable that this behavior is largely restricted to the lanthanides, but no hypothesis is yet available to explain why other elements do not have the same effect. To answer this question, ab initio simulations of crystallographically complex boundaries have been undertaken to examine the electronic origin of the RE effect. While the electronic structure provided strong bonding between the RE elements and their Mg surroundings, local disruption in atomic arrangement at the grain boundaries was found to diminish this effect. This work shows quantifiable changes in electronic structure of solutes resulting from grain boundary crystallography, and is suggested to be a contributing factor to the RE texture effect.

Sign in / Sign up

Export Citation Format

Share Document