Three-dimensional first principles simulation of a hydrogen discharge

2021 ◽  
Vol 63 (4) ◽  
pp. 045012
Author(s):  
Junxian Chew ◽  
Paul Gibbon ◽  
Dirk Brömmel ◽  
Tom Wauters ◽  
Yuri Gribov ◽  
...  
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Hydrogen Discharge

First Principles Three-Dimensional Band-Structure of Trans-Polyacetylene

1985 ◽  
Vol 117 (1) ◽  
pp. 193-196 ◽  
Author(s):  
J. Ashkenazi ◽  
E. Ehrenfreund ◽  
Z. Vardeny ◽  
O. Brafman
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Three Dimensional

scholarly journals A class of three-dimensional gyroviscous magnetohydrodynamic models

2020 ◽  
Vol 86 (5) ◽  
Author(s):  
Manasvi Lingam ◽  
Philip J. Morrison ◽  
Alexander Wurm
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Action Principle ◽  
Wide Range ◽  
Magnetohydrodynamic Models

A Hamiltonian and action principle formalism for deriving three-dimensional gyroviscous magnetohydrodynamic models is presented. The uniqueness of the approach in constructing the gyroviscous tensor from first principles and its ability to explain the origin of the gyromap and the gyroviscous terms are highlighted. The procedure allows for the specification of free functions, which can be used to generate a wide range of gyroviscous models. Through the process of reduction, the noncanonical Hamiltonian bracket is obtained and briefly analysed.

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

scholarly journals First-principles study of the electric, magnetic, and orbital structure in perovskite ScMnO3

RSC Advances ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 2143-2151 ◽  
Author(s):  
Guang Song ◽  
Yuting Chen ◽  
Guannan Li ◽  
Benling Gao
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Three Dimensional ◽  
Orbital Structure ◽  
Orbital Ordering ◽  
First Principles Study

The crystal structure and three-dimensional alternating complementary orbital ordering of perovskite ScMnO3.

scholarly journals First-principles studies of the three-dimensional strong topological insulators Bi2Te3, Bi2Se3and Sb2Te3

2010 ◽  
Vol 12 (6) ◽  
pp. 065013 ◽  
Author(s):  
Wei Zhang ◽  
Rui Yu ◽  
Hai-Jun Zhang ◽  
Xi Dai ◽  
Zhong Fang
Keyword(s):  
First Principles ◽  
Topological Insulators ◽  
Three Dimensional

Energetics of AlN Epitaxial Wetting Layers on SiC (0001)

1996 ◽  
Vol 449 ◽  
Author(s):  
R. Di Felice ◽  
J. E. Northrup ◽  
J. Neugebauer
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Layer Growth ◽  
Layer By Layer ◽  
Two Dimensional ◽  
Charge Accumulation ◽  
Wetting Layer ◽  
Interface Charge ◽  
Wetting Layers

ABSTRACTWe present a first-principles characterization of the initial stages of formation of AlN films on c-plane SiC substrates. Studying the competition between two-dimensional films and three-dimensional islands as a function of Al and N abundances, we find that a two-dimensional film can wet the surface in N-rich conditions. Ordered layer-by-layer growth can proceed to some extent on this wetting layer, and is improved by the formation of an atomically mixed interface which eliminates interface charge accumulation. Our results indicate that the stable AlN films grow in the (0001) orientation on the Si-terminated SiC(0001) substrate.

scholarly journals Three-dimensional metallic carbon allotropes with superhardness

2021 ◽  
Vol 10 (1) ◽  
pp. 1266-1276
Author(s):  
Qingyang Fan ◽  
Heng Liu ◽  
Li Jiang ◽  
Wei Zhang ◽  
Yanxing Song ◽  
...  
Keyword(s):  
Fermi Level ◽  
Dynamic Stability ◽  
First Principles ◽  
Mechanical Stability ◽  
Three Dimensional ◽  
First Principles Calculations ◽  
Charge Densities ◽  
Carbon Allotropes

Abstract Three novel three-dimensional orthorhombic carbon phases are proposed based on first-principles calculations in this work. These phases possess dynamic stability and mechanical stability and are theoretically more favorable in energy compared to most other carbon allotropes. The hardness levels of oP-C16, oP-C20, and oP-C24 are 47.5, 49.6, and 55.3 GPa, respectively, which are greater than those of T10, T18, and O12 carbon. In addition, although oP-C16, oP-C20, and oP-C24 are metals, their ideal shear strengths are also greater than those of common metals such as Cu, Fe, and Al. Due to p y electrons crossing the Fermi level, oP-C16, oP-C20, and oP-C24 show metallicity, and their charge densities of the band decomposition suggest that all the conductive directions of oP-C16, oP-C20, and oP-C24 are exhibited along the a- and b-axis, similar to C5.

scholarly journals Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

2022 ◽  
Author(s):  
Ya-Ping Wang ◽  
B. P. Hou ◽  
Xin-Rui Cao ◽  
Shunqing Wu ◽  
Zi-Zhong Zhu
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Low Cost ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Structural Evolution ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Abstract Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

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