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.

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.

Molecular Dynamics Study of (001) and (111) Thin Fcc Films

1990 ◽  
Vol 187 ◽  
Author(s):  
F.H. Streitz ◽  
K. Sieradzki ◽  
R. C. Cammarata
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Analytic Form ◽  
Jones Potential ◽  
Lennard Jones ◽  
Embedded Atom ◽  
Atomic Interactions ◽  
Low Levels ◽  
Dynamics Simulations ◽  
Thermodynamic Instability

AbstractWe report on the results of molecular dynamics simulations of thin unsupported fcc films ranging in thickness from 20 layers to a monolayer. The films were oriented with either (001) or (111) free surface normals. The atomic interactions were modelled using a standard Lennard-Jones potential and a short range analytic form of the embedded atom potential. The elastic moduli of the films were determined by measuring their response to very low levels of applied stress.We find that the embedded atom and Lennard-Jones results are in relative agreement for (001) films and qualitative disagreement for (111) oriented films. We relate these differences to the nature of the interatomic potential and the thermodynamic instability of the (001) surface.

NiAl thin film growth on Ni(001) substrate using molecular dynamics simulations

2020 ◽  
Vol 91 (3) ◽  
pp. 30301
Author(s):  
Hicham El Azrak ◽  
Abdessamad Hassani ◽  
Khalid Sbiaai ◽  
Abdellatif Hasnaoui
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Deposition Process ◽  
Thin Film Growth ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Eam Potential ◽  
Deposited Film

We have studied thin film growth of NiAl on Nickel (001) substrate using molecular dynamics simulations (MD) based on the Embedded Atom Method (EAM) potential. An incidence energy of 0.06 eV at 800 K, 900 K and 1000 K was considered. After the deposition process, we have obtained a B2-NiAl structure film with different percentages; 32.6% for the temperature 1000 K, 30% for 900 K and 25% for 800 K. Our investigation has prompt us to analyze the crystalline structure. During the evolution of deposited film, we observe the formation of grains with different orientation, as well as the appearance of vacancies in Ni and Al sublattices and antisites.

Network Connectivity in Icosahedra Medium-Range Order of Metallic Mg70Zn30 Alloy

2017 ◽  
Vol 727 ◽  
pp. 801-805
Author(s):  
Li Li Zhou ◽  
Zheng Zhong
Keyword(s):  
Molecular Dynamics ◽  
Network Connectivity ◽  
Physical Nature ◽  
Precise Method ◽  
Embedded Atom ◽  
Extended Range ◽  
Medium Range ◽  
Dynamics Simulations ◽  
Eam Potential ◽  
Zn Alloy

The molecular dynamics simulations with embedded atom model (EAM) potential had performed to investigate the icosahedral network connectivity in Mg70Zn30 alloy. The microstructure was detected with a new precise method of largest standard cluster analysis. It was validated that the EAM potential is succeed in reflecting the objective physical nature of Mg-Zn alloy systems. Results shows that large amount of nanoclusters consist of ICOIs, which shows large connectivity variations, formed in the system with decreasing temperature. And the ICOIs connect over extended range act as backbone for a networked structure.

Short-range dislocation interactions using molecular dynamics: Annihilation of screw dislocations

1998 ◽  
Vol 13 (12) ◽  
pp. 3478-3484 ◽  
Author(s):  
S. Swaminarayan ◽  
R. LeSar ◽  
P. Lomdahl ◽  
D. Beazley
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Dislocation Dynamics ◽  
Annihilation Process ◽  
Screw Dislocations ◽  
Linear Elastic ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Atomistic Study ◽  
Eam Potential

We present results of a large-scale atomistic study of the annihilation of oppositely signed screw dislocations in an fcc metal using molecular dynamics (MD) and an Embedded-Atom-Method (EAM) potential for Cu. The mechanisms of the annihilation process are studied in detail. From the simulation results, we determined the interaction energy between the dislocations as a function of separation. These results are compared with predictions from linear elasticity to examine the onset of non-linear-elastic interactions. The applicability of heuristic models for annihilation of dislocations in large-scale dislocation dynamics simulations is discussed in the light of these results.

Computer-Generated Structural Models for a-Si:H

1988 ◽  
Vol 141 ◽  
Author(s):  
Laurent J. Lewis ◽  
Normand Mousseau ◽  
FranÇois Drolet
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Amorphous Silicon ◽  
Periodic Boundary ◽  
Hydrogenated Amorphous Silicon ◽  
Structural Models ◽  
Periodic Boundary Conditions ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous ◽  
Good Agreement

AbstractA new algorithm for generating fully-coordinated hydrogenated amorphous silicon models with periodic boundary conditions is presented. The hydrogen is incorporated into an a-Si matrix by a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, making sure that four-fold coordination is preserved and that no rings with less than 5 members are created. After each addition of hydrogen, the structure is fully relaxed. The models so obtained, to be used as input to molecular dynamics simulations, are found to be in good agreement with experiment. A model with 12 at.% H is discussed in detail.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

Vibration of Single- and Double-Layered Graphene Sheets

2011 ◽  
Vol 2 (1) ◽  
Author(s):  
Behrouz Arash ◽  
Quan Wang
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Molecular Dynamics Simulations ◽  
Nonlocal Parameter ◽  
Small Scale ◽  
Graphene Sheets ◽  
Elastic Model ◽  
Resonant Frequencies ◽  
Nonlocal Continuum Theory ◽  
Dynamics Simulations

Free vibration of single- and double-layered graphene sheets is investigated by employing nonlocal continuum theory and molecular dynamics simulations. Results show that the classical elastic model overestimated the resonant frequencies of the sheets by a percentage as high as 62%. The dependence of small-scale effects, sizes of sheets, boundary conditions, and number of layers on vibrational characteristic of single- and double-layered graphene sheets is studied. The resonant frequencies predicted by the nonlocal elastic plate theory are verified by the molecular dynamics simulations, and the nonlocal parameter is calibrated through the verification process. The simulation results reveal that the calibrated nonlocal parameter depends on boundary conditions and vibrational modes. The nonlocal plate model is found to be indispensable in vibration analysis of grapheme sheets with a length less than 8 nm on their sides.

Structural stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations

2005 ◽  
Vol 1 (4) ◽  
pp. 204-209
Author(s):  
O.B. Malcıoğlu ◽  
Ş. Erkoç
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binary Systems ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Initial Geometry

The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry

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