MOLECULAR DYNAMICS STUDY OF THE INTERFACE-STRUCTURE FORMATION OF A COPPER/SILVER BILAYER

2011 ◽  
Vol 03 (01n02) ◽  
pp. 23-38 ◽  
Author(s):  
Z. H. XU ◽  
L. YUAN ◽  
D. B. SHAN ◽  
B. GUO ◽  
H. S. DONG ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Stacking Faults ◽  
Interface Structure ◽  
Partial Dislocations ◽  
Cu Film ◽  
Layer Mode ◽  
Dynamics Simulations ◽  
Ag Substrate ◽  
Eam Potential ◽  
Curved Interface

The formation of the interface of a Cu/Ag bilayer during sputtering was studied with molecular dynamics simulations with EAM potential. The results show that the first deposited Ag layer grows on the Cu substrate by the layer mode, while the first deposited Cu layer grows on the Ag substrate by the island mode for both the (111) and (001) orientated growth. The film is epitaxial up to the coverage, reaching about 10 monolayers except for Cu growth on Ag (001). Ag atoms in the (001) orientated substrate diffuse into the Cu film for a longer distance compared to other cases. The interface is sharp and exhibits a (9 × 9) superstructure with hexagonal moiré pattern for both Ag growth on Cu (111) and Cu growth on Ag (111). The displacement of the superposed Cu atoms contributes to the corrugation of the interface for both cases. A c(10 × 2) superstructure forms when Ag grows on Cu (001). When Cu is deposited on Ag (001), partial dislocations are activated near the interface, and a great number of stacking faults form in the Cu film with the significantly curved interface.

Cascade Overlap in hcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations

2013 ◽  
Vol 1514 ◽  
pp. 37-42 ◽  
Author(s):  
Prithwish K. Nandi ◽  
Jacob Eapen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Microstructure Evolution ◽  
Stacking Faults ◽  
Embedded Atom Method ◽  
Shockley Partial Dislocation ◽  
Embedded Atom ◽  
Defect Accumulation ◽  
Dynamics Simulations ◽  
Eam Potential

ABSTRACTMolecular dynamics simulations are performed to investigate the defect accumulation and microstructure evolution in hcp zirconium (Zr) – a material which is widely used as clad for nuclear fuel. Cascades are generated with a 3 keV primary knock-on atom (PKA) using an embedded atom method (EAM) potential with interactions modified for distances shorter than 0.1 Å. With sequential cascade simulations we show the emergence of stacking faults both in the basal and prism planes, and a Shockley partial dislocation on the basal plane.

Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Andrey Sarikov ◽  
Anna Marzegalli ◽  
Luca Barbisan ◽  
Massimo Zimbone ◽  
Corrado Bongiorno ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Stacking Faults ◽  
Md Simulations ◽  
Stacking Fault ◽  
Dynamics Simulations

In this work, annihilation mechanism of stacking faults (SFs) in epitaxial 3C-SiC layers grown on Si(001) substrates is studied by molecular dynamics (MD) simulations. The evolution of SFs located in...

Deformation Behaviour of Single Linear Surface Defect Nickel Nanowire at Different Temperatures Studied by Molecular Dynamics Simulations

2020 ◽  
Vol 978 ◽  
pp. 428-435
Author(s):  
Krishna Chaitanya Katakam ◽  
Natraj Yedla
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Surface Defect ◽  
Deformation Behaviour ◽  
Stacking Faults ◽  
Effect Of Temperature ◽  
Dislocation Densities ◽  
Different Temperatures ◽  
Nickel Nanowire ◽  
Dynamics Simulations

The mechanical properties and deformation mechanism of nickel nanowire of dimension 100 Å (x-axis) × 1000 Å (y-axis) × 100 Å (z-axis) containing a single linear surface defect is studied at different temperatures using molecular dynamics simulations. The defect is created by deleting a row of atoms on the surface and is inclined at 25° to the loading axis. The tensile test is carried out at 0.01 K, 10 K, 100 K and 300 K temperature and 108 s-1strain rate. To determine the effect of temperature on the stress-strain curves, fracture and failure mechanism, a thorough investigation has taken place. Maximum strength of 21.26 GPa is observed for NW deformed at 0.01 K temperature and the strength decreased with increase in temperature. Through slip lines, the deformation relief pattern taken place by developing the extrusion areas along with intrusion over the surface defect area in all NWs deformed at respective temperatures. Further it is observed that fracture strains decrease with increase in temperature. After yielding, stacking faults associated with dislocations are generated by slip on all four {111} planes. Different type of dislocations with both intrinsic and extrinsic stacking faults are noticed. Out of all dislocation densities, Shockley partial dislocation densities has recorded a maximum value.

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.

Effect of void size and Mg contents on plastic deformation behaviors of Al-Mg alloy with pre-existing void: Molecular dynamics study

2022 ◽  
Author(s):  
Ning Wei ◽  
Ai-Qiang Shi ◽  
Zhi-Hui Li ◽  
Bing-Xian Ou ◽  
Si-Han Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Yield Stress ◽  
Stacking Faults ◽  
Mg Alloy ◽  
Void Size ◽  
Plastic Mechanism ◽  
Deformation Properties ◽  
Eam Potential ◽  
Mg Content

Abstract The plastic deformation properties of cylindrical pre-void Aluminum-Magnesium (Al-Mg) alloy under uniaxial tension are explored using molecular dynamics simulations with embedded atom method (EAM) potential. The factors of Mg content, void size, and temperature are considered. The results show that the void fraction decreases with increasing Mg in the plastic deformation, and it is almost independent of Mg content when Mg is beyond 5%. Both Mg contents and stacking faults around the void affect the void growth. These phenomena are explained by the dislocation density of the sample and stacking faults distribution around the void. The variation trends of yield stress caused by void size are in good agreement with Lubarda model. Moreover, temperature effects are explored, the yield stress and Young's modulus obviously decrease with temperature. Our results may enrich and facilitate the understanding of the plastic mechanism of Al-Mg with defects or other alloys.

Structure of a Dissociated Edge Dislocation in Copper

1999 ◽  
Vol 578 ◽  
Author(s):  
L. F. Perondi ◽  
P. Szelestey ◽  
K. Kaski
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Edge Dislocation ◽  
Equilibrium Distance ◽  
Embedded Atom ◽  
Equilibrium Size ◽  
Atomic Interactions ◽  
Simulated System ◽  
Dynamics Simulations ◽  
Eam Potential

AbstractThe structure of a dissociated edge dislocation in copper is investigated. Attention is given to the structure of the Shockley partials and the equilibrium size of the fault ribbon. The studies are carried out through Molecular Dynamics simulations. The atomic interactions have been modelled through an Embedded Atom Model (EAM) potential. the implementation of which has been specially designed for this study. Our main results show that the equilibrium distance between partials is very sensitive to the type of boundary conditions imposed on the simulated system.

scholarly journals Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity

2013 ◽  
Vol 4 ◽  
pp. 173-179 ◽  
Author(s):  
Antti Tolvanen ◽  
Karsten Albe
Keyword(s):  
Molecular Dynamics ◽  
Flow Stress ◽  
Solid State ◽  
Force Field ◽  
Strain Hardening ◽  
High Flow ◽  
Cu Nanoparticles ◽  
Partial Dislocations ◽  
High Flow Stress ◽  
Dynamics Simulations

The plastic behaviour of individual Cu crystallites under nanoextrusion is studied by molecular dynamics simulations. Single-crystal Cu fcc nanoparticles are embedded in a spherical force field mimicking the effect of a contracting carbon shell, inducing pressure on the system in the range of gigapascals. The material is extruded from a hole of 1.1–1.6 nm radius under athermal conditions. Simultaneous nucleation of partial dislocations at the extrusion orifice leads to the formation of dislocation dendrites in the particle causing strain hardening and high flow stress of the material. As the extrusion orifice radius is reduced below 1.3 Å we observe a transition from displacive plasticity to solid-state amorphisation.

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