Molecular Dynamics Study of Cu Thin Film Deposition onβ-Ta

2002 ◽  
Vol 721 ◽  
Author(s):  
Peter Klaver ◽  
Barend J. Thijsse
Keyword(s):  
Molecular Dynamics ◽  
Thin Film Deposition ◽  
Film Deposition ◽  
Boundary Structure ◽  
Cu Films ◽  
Grain Boundary Structure ◽  
Cu Film ◽  
Cu Thin Film ◽  
Dynamics Simulations ◽  
Atomically Flat

AbstractMolecular Dynamics simulations were performed to study Cu film deposition on β-Ta. Three different β-Ta surfaces were used, two being atomically flat, and one resulting from Ta on Ta growth. We find that the Cu films develop a (111) texture with vertical grain boundaries between grains having different epitaxial relations with the β-Ta substrate. The epitaxial rotation angles were determined, as 5.2° and 10-13°, and the resulting strain reductions in the Cu films were identified. The effects of the substrate differences on the interfacial Ta/Cu intermixing and the epitaxy and grain boundary structure of the films are discussed.

Molecular-Dynamics Simulations of Laser-Ablation and Ionassisted Thin Film Deposition

1992 ◽  
Vol 285 ◽  
Author(s):  
H. Feil ◽  
J.S.C. Kools ◽  
J. Dieleman
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Laser Ablation ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Thin Film Deposition ◽  
Film Deposition ◽  
Laser Fluences ◽  
Cu Thin Film ◽  
Dynamics Simulations

ABSTRACTMolecular dynamics simulations are performed of Cu thin film growth on Cu (111). Ion-Assisted Deposition is simulated by bombarding the substrate with Cu+ ions with a kinetic energy of 80 eV, while 1 eV Cu atoms are used for the simulation of Laser Ablation Deposition. It appears that Ion-Assisted Deposition leads to sputtering, enhanced surface mobility, surface disorder, mixing and rather deep damage. This is discussed in some detail. Laser Ablation Deposition, using laser fluences just above the ablation threshold, does not lead to damage and mixing. Sharper interfaces and more perfect heterostructures and superlattices can be produced using Laser Ablation Deposition.

Dislocation Nucleation and Propagation During Deposition of Cubic Metal Thin Films

2001 ◽  
Vol 677 ◽  
Author(s):  
W. C. Liu ◽  
Y. X. Wang ◽  
C. H. Woo ◽  
Hanchen Huang
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Three Dimensional ◽  
Thin Film Deposition ◽  
Dislocation Nucleation ◽  
Film Deposition ◽  
Film Material ◽  
Metal Thin Films ◽  
Dynamics Simulations

ABSTRACTIn this paper we present three-dimensional molecular dynamics simulations of dislocation nucleation and propagation during thin film deposition. Aiming to identify mechanisms of dislocation nucleation in polycrystalline thin films, we choose the film material to be the same as the substrate – which is stressed. Tungsten and aluminum are taken as representatives of BCC and FCC metals, respectively, in the molecular dynamics simulations. Our studies show that both glissile and sessile dislocations are nucleated during the deposition, and surface steps are preferential nucleation sites of dislocations. Further, the results indicate that dislocations nucleated on slip systems with large Schmid factors more likely survive and propagate into the film. When a glissile dislocation is nucleated, it propagates much faster horizontally than vertically into the film. The mechanisms and criteria of dislocation nucleation are essential to the implementation of the atomistic simulator ADEPT.

Molecular-Dynamics Simulations of Low-Energy Ion/Surface Interactions During Ion-Beam-Assisted Thin Film Deposition.

1993 ◽  
Vol 317 ◽  
Author(s):  
H. Feil
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ion Beam ◽  
Thin Film Deposition ◽  
Film Deposition ◽  
Low Energy ◽  
Angle Of Incidence ◽  
Two Dimensional ◽  
Dynamics Simulations

ABSTRACTMolecular dynamics simulations are performed of low-energy ion irradiation of two-dimensional Cu islands on a Cu(111) surface. The irradiation of the surface with low-energy particles influences the mobility of the atoms in the surface region and therefore may alter the thin film growth Mode. The effect of 100 eV Ar+ ions incident at grazing angles is limited to situations in which the ions hit the edges of the islands. In Most cases the islands lose one or two atoms. Changing the angle-of-incidence or changing the type of the incident particle has a strong influence on the size distribution of the two-dimensional islands.

Wedge Radius Effects in Mechanical Exfoliation of HOPG: A Molecular Simulation Study

2014 ◽  
Author(s):  
B. Jayasena ◽  
S. Subbiah ◽  
C. D. Reddy
Keyword(s):  
Molecular Dynamics ◽  
Pyrolytic Graphite ◽  
Single Layer ◽  
Layered Material ◽  
Critical Depth ◽  
Graphene Layers ◽  
Highly Ordered Pyrolytic Graphite ◽  
Single Sheet ◽  
Dynamics Simulations ◽  
Atomically Flat

We study the effects of wedge bluntness in mechanically exfoliating graphene layers from highly ordered pyrolytic graphite (HOPG), a layered material. Molecular dynamics simulations show that the layer initiation modes strongly depend on the wedge radius. Force and specific energy signatures are also markedly affected by the radius. Cleaving with a larger wedge radius causes buckling ahead of the wedge; larger the radius more the buckling. A critical depth of insertion of 1.6 A° is seen necessary to cleave a single layer; this is also found to be independent of wedge radius. Hence, with accurate positioning on an atomically flat HOPG surface it is possible to mechanically cleave, using a wedge, a single sheet of graphene even with a blunt wedge.

Structural and Mechanical Properties of Nanophase Ni: A Molecular-Dynamics Study of the Influence of Grain-Boundary Structure on Elastic and Plastic Behavior

1997 ◽  
Vol 492 ◽  
Author(s):  
H. Van Swygenhoven ◽  
M. Spaczér ◽  
A. Caro
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Diffusion Mechanism ◽  
Distribution Functions ◽  
Boundary Structure ◽  
Plastic Behavior ◽  
Self Diffusion ◽  
Common Neighbour ◽  
Grain Boundary Structure

ABSTRACTMolecular dynamics computer simulations of high load plastic deformation at temperatures up to 500K of Ni nanophase samples with mean grain size of 5 nm are reported. Two types of samples are considered: a polycrystal nucleated from different seeds, each having random location and random orientation, representing a sample with mainly high angle grain boundaries, and polycrystals with seeds located at the same places as before, but with a limited missorientation representing samples with mainly low angle grain boundaries. The structure of the grain boundaries is studied by means of pair distribution functions, coordination number, atom energetics, and common neighbour analysis. Plastic behaviour is interpreted in terms of grain-boundary viscosity, controlled by a self diffusion mechanism at the disordered interface activated by thermal energy and stress.

Homo- and Hetero-Epitaxial Gallium Nitride Grown by Molecular Beam Epitaxy

1998 ◽  
Vol 537 ◽  
Author(s):  
C.T. Foxon ◽  
T.S. Cheng ◽  
D. Korakakis ◽  
S.V. Novikov ◽  
R.P. Campion ◽  
...  
Keyword(s):  
High Temperature ◽  
Molecular Beam Epitaxy ◽  
Molecular Beam ◽  
Defect Density ◽  
Boundary Structure ◽  
Quantum Well Structures ◽  
Flat Surfaces ◽  
Grain Boundary Structure ◽  
Bulk Gan ◽  
Atomically Flat

AbstractVarious methods have been used to initiate growth by Molecular Beam Epitaxy (MBE) of GaN on sapphire, or other substrates, but there is always a problem with morphology and with a high defect density which results in the formation of a sub-grain boundary structure. We show that by using, homo-epitaxial growth on properly prepared bulk GaN substrates, combined with high temperature growth, we obtain a significant improvement in surface morphology. Growth at sufficiently high temperature leads to a rapid smoothing of the surface and to almost atomically flat surfaces over relatively large areas. Multi-Quantum Well structures grown on such GaN epitaxial films are dislocation free with abrupt interfaces.

scholarly journals Formation of a single quasicrystal upon collision of multiple grains

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Insung Han ◽  
Kelly L. Wang ◽  
Andrew T. Cadotte ◽  
Zhucong Xi ◽  
Hadi Parsamehr ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Large Scale ◽  
Thin Film Deposition ◽  
Film Deposition ◽  
Decagonal Quasicrystal ◽  
Bulk Crystal Growth ◽  
Computational Discovery ◽  
Dynamics Simulations ◽  
Novel Applications ◽  
Small Misorientation

AbstractQuasicrystals exhibit long-range order but lack translational symmetry. When grown as single crystals, they possess distinctive and unusual properties owing to the absence of grain boundaries. Unfortunately, conventional methods such as bulk crystal growth or thin film deposition only allow us to synthesize either polycrystalline quasicrystals or quasicrystals that are at most a few centimeters in size. Here, we reveal through real-time and 3D imaging the formation of a single decagonal quasicrystal arising from a hard collision between multiple growing quasicrystals in an Al-Co-Ni liquid. Through corresponding molecular dynamics simulations, we examine the underlying kinetics of quasicrystal coalescence and investigate the effects of initial misorientation between the growing quasicrystalline grains on the formation of grain boundaries. At small misorientation, coalescence occurs following rigid rotation that is facilitated by phasons. Our joint experimental-computational discovery paves the way toward fabrication of single, large-scale quasicrystals for novel applications.

An Atomistic Study of Hydrogen Effects on the Fracture of Tilt Boundaries in Nickel.

1991 ◽  
Vol 238 ◽  
Author(s):  
N. R. Moody ◽  
S. M. Foiles
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Site Occupancy ◽  
Boundary Structure ◽  
Trap Site ◽  
Embedded Atom ◽  
Defect Sites ◽  
Tilt Boundaries ◽  
Temperature Exposure ◽  
Dynamics Simulations

ABSTRACTIn this study, molecular dynamics simulations were used to fracture Σ9 tilt boundaries in nickel lattices containing a range of trap site hydrogen concentrations. These lattices were created in a previous study using Monte Carlo simulations and the Embedded Atom Method to duplicate room temperature exposure to a hydrogen environment. The molecular dynamics simulations were run at absolute zero to immobilize the hydrogen distributions for determination of trap site occupancy effects on grain boundary fracture. In all lattices, fracture began by the breaking of bonds next to polyhedral defect sites that characterize the boundary structure followed by rapid failure of the remaining bonds. The effect of hydrogen was to lower the stress for fracture from 18 GPa to a lower limiting value of 8 GPa as the trap sites along the boundary plane filled. The simulations showed that the atoms at these sites were the only atoms involved in the fracture process. Within the constraints imposed on these calculations, the results of this study showed that the ‘inherent’ effect of hydrogen in the absence of plastic deformation is to reduce the cohesive force between atoms across the boundary.

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