Molecular Dynamics Simulations of Hydrocarbon Film Growth from Acetylene Monomers and Radicals: Effect of Substrate Temperature

2018 ◽  
Vol 122 (27) ◽  
pp. 15252-15263 ◽  
Author(s):  
Mohammad Zarshenas ◽  
Konstantin Moshkunov ◽  
Bartlomiej Czerwinski ◽  
Tom Leyssens ◽  
Arnaud Delcorte
Keyword(s):  
Molecular Dynamics ◽  
Substrate Temperature ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Hydrocarbon Film ◽  
Dynamics Simulations

scholarly journals Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

2016 ◽  
Vol 34 (4) ◽  
pp. 041509 ◽  
Author(s):  
Daniel Edström ◽  
Davide G. Sangiovanni ◽  
Lars Hultman ◽  
Ivan Petrov ◽  
J. E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Epitaxial Film ◽  
Film Growth ◽  
Dynamics Simulations ◽  
Epitaxial Film Growth

Atomic assembly during GaN film growth: Molecular dynamics simulations

2006 ◽  
Vol 73 (4) ◽  
Author(s):  
X. W. Zhou ◽  
D. A. Murdick ◽  
B. Gillespie ◽  
H. N. G. Wadley
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Dynamics Simulations ◽  
Gan Film

Reactive Molecular Dynamics Simulations of Thermal Film Growth from Di-tert-butyl Disulfide on an Fe(100) surface

Langmuir ◽  
2018 ◽  
Vol 34 (51) ◽  
pp. 15681-15688 ◽  
Author(s):  
Karen Mohammadtabar ◽  
Stefan J. Eder ◽  
Pedro O. Bedolla ◽  
Nicole Dörr ◽  
Ashlie Martini
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Tert Butyl ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Low-Energy Atom-Surface Interactions

1992 ◽  
Vol 268 ◽  
Author(s):  
J. A. Sprague ◽  
C. M. Gilmore
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Low Frequency ◽  
Exchange Interactions ◽  
Low Energy ◽  
Growth Surface ◽  
Surface Exchange ◽  
Oriented Film ◽  
Dynamics Simulations

ABSTRACTMolecular dynamics simulations of the deposition of atoms on crystalline surfaces have been conducted using the embedded atom method. The following atom-substrate combinations have been employed: 0.1 - 40 eV Ag deposited on (111) and (100) Ag substrates; 0.1 eV Ag deposited on (100) Cu; and 0.1 eV Cu deposited on (100) Ag. The purpose of the calculations for Ag atoms deposited on Ag substrates was to investigate the effects of adatom arrival energy and substrate orientation on the interactions of low-energy atoms with crystal surfaces. The goal of tile Ag oil Cu and Cu on Ag calculations was to observe the mechanisms producing thepreviously-reported asymmetry in epitaxy for these systems. The Ag on Ag deposition simulations demonstrated that the effects of increased atom arrival energies in promoting layerby- layer film growth and producing diffuse substrate-filn interfaces (mixing) were basically the same on the (100) and (111) surfaces. At 0. 1 eV, representative of thennal evaporation, the degree of island formation on the (100) substrate was essentially tile same as previously reported for a (111) Ag substrate. At a given atom arrival energy between 10 and 40 eV, both the redistribution into full monolayers and the mixing by surface exchange interactions were seen to occur more readily on the close-packed (111) growth surface than on the more open (100) surface. The mixing was a stronger function of crystallographic orientation. Cu was observed to grow on (100) Ag as a (100)-oriented film, with the initial film layers transfonned essentially to the bcc structure by a Bain distortion, in agreement with various experimental results. The distortion of the film layers resulted in large-amplitude soft-mode (low-frequency) lattice vibrations. Ag was observed to grow on (100) Cu as a (111)-oriented film, as experimentally observed, with the <110>-type orientations of film and substrate parallel, as predicted by previous calculations of interfacial energy.

scholarly journals Effect of substrate temperature on quality of copper film catalyst substrate: A Molecular Dynamics Study

2017 ◽  
Vol 2 (2) ◽  
pp. 183 ◽  
Author(s):  
Rinaldo Marimpul
Keyword(s):  
Molecular Dynamics ◽  
Substrate Temperature ◽  
Film Growth ◽  
Copper Film ◽  
Deposition Process ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential

Copper film growth using thermal evaporation methods was studied using molecular dynamics simulations. The AlSiMgCuFe modified embedded atom method potential was used to describe interaction of Cu-Cu, Si-Si and Cu-Si atoms. Our results showed that the variations of substrate temperature affected crystal structure composition and surface roughness of the produced copper film catalyst substrate. In this study, we observed intermixing phenomenon after deposition process. The increasing of substrate temperature affected the increasing of the total silicon atoms had diffusion into copper film.

Molecular Dynamics Simulations of Diamond and Carbon Clusters

1993 ◽  
Vol 316 ◽  
Author(s):  
Bernard A. Pailthorpe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Film Growth ◽  
Local Density ◽  
3D Structure ◽  
Three Dimensional ◽  
Carbon Clusters ◽  
Energy Structure ◽  
Dynamics Simulations

ABSTRACTThe synthesis of amorphous diamond thin films has been studied previously by classical molecular dynamics computer simulations utilising Stillinger Weber potentials, reparameterised to describe bonding in carbon. The simulations provided insight into the surface processes occuring during thin film growth and showed the role of stress and an energy window in promoting amorphous diamond formation from carbon ion beams. However, more realistic simulations require a full treatment of quantum effects to describe adequately chemical bonding and electronic properties. Local Density Functional theories and the Car-Parrinello molecular dynamics algorithm have proved to be successful and offer a route to first-principles materials design. We are using these techniques to investigate bonding and structure in small carbon clusters and to study doping of diamond required to fabricate electronic devices. Results are presented for a novel, three dimensional, neutral carbon-11 cluster which was studied by ab initio molecular dynamics simulations confirming that, while the 3D structure is stable, the ring is the lower energy structure. However, the 3D structure deforms rapidly to a more open structure of the same topology which is dynamically stable during simulated annealing up to 2000K. Higher quality calculations indicate that new, lower symmetry bonding arrangements form also. Attempts to enclose lithium or boron atoms within the Cl 1 cage caused heating and ultimate rupture into smaller fragments.

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