Microscopic role of a surfactant in epitaxial crystal growth

1997 ◽  
Vol 501 ◽  
Author(s):  
Seung Mi Lee ◽  
Young Hee Lee
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Ab Initio ◽  
Clean Surface ◽  
Group V ◽  
Epitaxial Crystal Growth ◽  
And Diffusion

ABSTRACTWe have investigated the kinetic role of a surfactant in the epitaxial crystal growth of Si/Ge using an ab initio molecular dynamics approach. We find that adsorption and diffusion of an adatom on monohydride Si(001) surface is drastically altered from that on a clean surface in several ways. We particularly emphasize the role of H as a surfactant, and this is further compared to typical group V materials.

Surfactant-Mediated Si/Ge Epitaxial Crystal Growth

1996 ◽  
Vol 448 ◽  
Author(s):  
Eunja Kim ◽  
Chan Wuk OH ◽  
Young Hee Lee
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Ab Initio ◽  
Crucial Role ◽  
Flat Surface ◽  
Exchange Process ◽  
Epitaxial Crystal Growth

AbstractWe investigate the kinetic role of a surfactant in the epitaxial Si/Ge crystal growth using ab initio molecular dynamics approach. We examine the previously suggested dimer-exchange mechanisms and find that kinetics plays a crucial role in determining the exchange process. We further find that the diffusion of adatoms on an island in the presence of a surfactant is quite different from the dimer-exchange process on a flat surface.

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

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 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.

Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation

2015 ◽  
Vol 117 (17) ◽  
pp. 17B705 ◽  
Author(s):  
Yaocen Wang ◽  
Akira Takeuchi ◽  
Akihiro Makino ◽  
Yunye Liang ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Alloy ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Atomic Packing ◽  
And Diffusion

Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation

2017 ◽  
Vol 19 (31) ◽  
pp. 20551-20558 ◽  
Author(s):  
Raúl Guerrero-Avilés ◽  
Walter Orellana
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Hydrated Ions ◽  
And Diffusion

The energetics and diffusion of water molecules and hydrated ions (Na+, Cl−) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and ab initio molecular dynamics (MD) simulations.

Sign in / Sign up

Export Citation Format

Share Document