scholarly journals Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction

Nanoscale ◽  
2020 ◽  
Vol 12 (20) ◽  
pp. 10994-11000
Author(s):  
Gabriele Tocci ◽  
Maria Bilichenko ◽  
Laurent Joly ◽  
Marcella Iannuzzi
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Energy Landscape ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Order Of Magnitude ◽  
Solid Friction ◽  
Density Correlations

Ab initio molecular dynamics reveals that subtle variations in the energy landscape and density correlations can change by up to one order of magnitude the slippage of water on two-dimensional materials.

The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

2021 ◽  
Author(s):  
Jay Krishan Dora ◽  
Charchit Saraswat ◽  
Ashish Gour ◽  
Sudipto Ghosh ◽  
Natraj Yedla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Density Reduction

Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: a molecular dynamics study

2020 ◽  
Vol 22 (26) ◽  
pp. 14471-14479
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Supriya Roy
Keyword(s):  
Molecular Dynamics ◽  
Divalent Cation ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Ion Diffusion ◽  
Ion Conductor ◽  
Li Ion ◽  
Ba Substitution

Influence of Ba2+ ordering on cationic diffusion: (a) three-dimensional low Li+ ion diffusion using randomly substituted Ba2+, and (b) two-dimensional layered type high Li+ ion diffusion using specifically ordered substitution of Ba2+.

Ti and Zr Transition Metals Effect in the D03 Fe3Al by Ab Initio Study Approach

2014 ◽  
Vol 783-786 ◽  
pp. 1640-1645
Author(s):  
Jean Marc Raulot ◽  
S. Chentouf ◽  
T. Grosdidier ◽  
Hafid Aourag
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Effect Of Temperature ◽  
Site Preference ◽  
Functional Theory ◽  
Study Approach

The effect of the Ti and Zr transition metals on the D03-Fe3Al intermetallic compounds has been investigated by means of ab initio Pseudo Potentials numerical simulations based on Density Functional Theory. Two main issues will be addressed the understanding of the role of these two transition metals in terms of stability of the bulk at the light of their site preference in the D03-Fe3Al structure the behaviour of Ti and Zr transition metals in the sigma 5 (310) [001] grain boundary and their effect on the structural stability of this interface. An important issue when studying these aspects is to take into accounts the effect of temperature. This requires a molecular dynamics treatment of the atoms in the supercell. The technique known as ab initio molecular dynamics (AIMD) solves these problems by combining ‘on the fly’ electronic structure calculations with finite temperature dynamics. Thus, our study was conducted both using the conventional static ab initio calculations (0K) as well as by taking into account the effect of temperature (Ab Initio Molecular Dynamics).

Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: Ab initio molecular dynamics simulation

2016 ◽  
Vol 285 ◽  
pp. 209-214 ◽  
Author(s):  
Shinya Sugiura ◽  
Yasushi Shibuta ◽  
Kohei Shimamura ◽  
Masaaki Misawa ◽  
Fuyuki Shimojo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Oxygen Vacancy ◽  
Ab Initio ◽  
Oxygen Molecule ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Sofc Cathode

scholarly journals Layer-dependent quantum cooperation of electron and hole states in the anomalous semimetal WTe2

2016 ◽  
Vol 7 (1) ◽  
Author(s):  
Pranab Kumar Das ◽  
D. Di Sante ◽  
I. Vobornik ◽  
J. Fujii ◽  
T. Okuda ◽  
...  
Keyword(s):  
Degrees Of Freedom ◽  
Transition Metal Dichalcogenides ◽  
Photoemission Spectroscopy ◽  
Two Dimensional ◽  
Quantum Phenomenon ◽  
Two Dimensional Materials ◽  
Metal Dichalcogenides ◽  
Electron And Hole States ◽  
Dependent Behaviour

Abstract The behaviour of electrons and holes in a crystal lattice is a fundamental quantum phenomenon, accounting for a rich variety of material properties. Boosted by the remarkable electronic and physical properties of two-dimensional materials such as graphene and topological insulators, transition metal dichalcogenides have recently received renewed attention. In this context, the anomalous bulk properties of semimetallic WTe2 have attracted considerable interest. Here we report angle- and spin-resolved photoemission spectroscopy of WTe2 single crystals, through which we disentangle the role of W and Te atoms in the formation of the band structure and identify the interplay of charge, spin and orbital degrees of freedom. Supported by first-principles calculations and high-resolution surface topography, we reveal the existence of a layer-dependent behaviour. The balance of electron and hole states is found only when considering at least three Te–W–Te layers, showing that the behaviour of WTe2 is not strictly two dimensional.

scholarly journals Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2

Nano Letters ◽  
2017 ◽  
Vol 17 (8) ◽  
pp. 4549-4555 ◽  
Author(s):  
Alejandro Molina-Sánchez ◽  
Davide Sangalli ◽  
Ludger Wirtz ◽  
Andrea Marini
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Layer ◽  
Carrier Dynamics ◽  
Two Dimensional ◽  
Two Dimensional Materials
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