scholarly journals A Molecular Dynamics Simulation Study of Defect Production in Vanadium

1995 ◽  
Vol 396 ◽  
Author(s):  
K. Morishita ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Cluster Formation ◽  
High Energy ◽  
Dynamics Simulation ◽  
Minimum Threshold ◽  
Defect Production ◽  
Dynamics Simulations ◽  
Threshold Energies ◽  
Experimental Melting

AbstractWe performed molecular dynamics simulations to investigate the process of defect production in pure vanadium. The interaction of atoms was described by the EAM interatomic potential modified at short range to merge smoothly with the universal potential for description of the high energy recoils in cascades. The melting point of this EAM model of vanadium was found to be consistent with the experimental melting temperature. The threshold energies of displacement events in the model system are also consistent with experimental minimum threshold in vanadium, and its average was found to be 44 eV. We evaluated the efficiencies of defect production in the displacement events initiated by recoils with kinetic energy up to 5 keV, and found that the probability of cluster formation is smaller than that of simulated events in fee metals reported in the literature.

Molecular Dynamics Simulations of High Energy Cascades in Iron

1994 ◽  
Vol 373 ◽  
Author(s):  
Roger E. Stoller
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
High Energy ◽  
Dynamics Simulation ◽  
Method Of Molecular Dynamics ◽  
Energy Cascades ◽  
Iron Based ◽  
The Many ◽  
Property Changes ◽  
Dynamics Simulations

AbstractA series of high-energy, up to 20 keV, displacement cascades in iron have been investigated for times up to 200 ps at 100 K using the method of molecular dynamics simulation. Thesimulations were carried out using the MOLDY code and a modified version of the many-bodyinteratomic potential developed by Finnis and Sinclair. The paper focuses on those results obtained at the highest energies, 10 and 20 keV. The results indicate that the fraction of the Frenkel pairs surviving in-cascade recombination remains fairly high in iron and that the fraction of the surviving point defects that cluster is lower than in materials such as copper. In particular, vacancy clustering appears to be inhibited in iron. Some of the interstitial clusters were observed to exhibit an unexpectedly complex, three-dimensional morphology. The observations are discussed in terms of their relevance to microstructural evolution and mechanical property changes in irradiated iron-based alloys.

Molecular Dynamics Simulations of Hot Electrons and Lattice Relaxation in Realistic Cascade Volumes

1992 ◽  
Vol 278 ◽  
Author(s):  
A.M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Classical Mechanics ◽  
Lattice Relaxation ◽  
Simulation Method ◽  
High Energy ◽  
Hot Electrons ◽  
Dynamics Simulation ◽  
Dynamics Simulations

AbstractThis work presents a molecular dynamics simulation method designed to describe the processes of electron and lattice relaxation taking place in typical cascade volumes formed by high-energy implants. The simulation method is based on classical mechanics and includes the motions of electrons and nuclei. The results are in agreement with experiments.

Molecular dynamics simulation of displacement cascades in Cu and Ni: Thermal spike behavior

1989 ◽  
Vol 4 (3) ◽  
pp. 579-586 ◽  
Author(s):  
T. Diaz de la Rubia ◽  
R. S. Averback ◽  
Horngming Hsieh ◽  
R. Benedek
Keyword(s):  
Molecular Dynamics ◽  
Marked Effect ◽  
Dynamics Simulation ◽  
Primary State ◽  
Thermal Spike ◽  
Defect Production ◽  
Displacement Cascades ◽  
Dynamics Simulations ◽  
Atomic Mixing ◽  
Kinetics Of

Molecular dynamics simulations of energetic displacement cascades in Cu and Ni were performed with primary-knock-on-atom (PKA) energies up to 5 keV. The interatomic forces were represented by the Gibson II (Cu) and the Johnson-Erginsoy (Ni) potentials. Our results indicate that the primary state of damage produced by displacement cascades is controlled basically by two phenomena: replacement collision sequences during the ballistic phase, and melting and resolidification during the thermal spike. The thermal-spike phase is of longer duration and has a more marked effect in Cu than in Ni. Results for atomic mixing, defect production, and defect clustering are presented and compared with experiment. Simulations of “heat spikes” in these metals suggest a model for “cascade collapse” based on the regrowth kinetics of the molten cascade core.

Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces

Open Physics ◽  
2011 ◽  
Vol 9 (2) ◽  
Author(s):  
Seyed Mahboobi ◽  
Ali Meghdari ◽  
Nader Jalili ◽  
Farshid Amiri
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Dynamics Simulation ◽  
Many Body ◽  
Particle Deformation ◽  
Stepped Surfaces ◽  
Pure Transition ◽  
Materials Used ◽  
Dynamics Simulations ◽  
Body Potential

AbstractMolecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on the particle behavior as well as changes in the pushing forces. Obtaining this sort of knowledge is highly beneficial for further experiments in order to be able to plan the conditions and routines which guarantee better success in the manipulation process.

scholarly journals Molecular dynamics simulations of high energy cascade in ordered alloys: Defect production and subcascade division

2016 ◽  
Vol 474 ◽  
pp. 134-142 ◽  
Author(s):  
Jean-Paul Crocombette ◽  
Laurent Van Brutzel ◽  
David Simeone ◽  
Laurence Luneville
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Energy ◽  
Energy Cascade ◽  
Defect Production ◽  
Ordered Alloys ◽  
Dynamics Simulations

Deformation and Fracture of Metallic Nanowires

2016 ◽  
Vol 258 ◽  
pp. 277-280 ◽  
Author(s):  
Mohamed Mahmud Aish ◽  
Mikhail D. Starostenkov
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Tight Binding ◽  
Three Dimensional ◽  
Dynamics Simulation ◽  
Metallic Nanowires ◽  
Many Body ◽  
Binding Model ◽  
Deformation And Fracture ◽  
Dynamics Simulations

A many-body interatomic potential for metallic nanowires within the second-moment approximation of the tight-binding model (the Cleri-Rosato potential) was employed to carry out three dimensional molecular dynamics simulations. Molecular dynamics simulation results for metallic nanowires at various temperature are presented. The stress–time and stress length curves for nanowires are simulated. The breaking and yield stress of nanowires are dependent on the Volume and temperature. The necking, Plastic deformation, slipping domain, twins, clusters, microspores and break-up phenomena of nanowire are demonstrated. Stress decreases with increasing nanowire volume and temperature. The final breaking position occurs at the central part of the nanowire when it is short, as the nanowire length increases the breaking position gradually shifts to the ends.

scholarly journals Molecular dynamics simulation of ice growth from supercooled pure water and from salt solution

2006 ◽  
Vol 44 ◽  
pp. 113-117 ◽  
Author(s):  
M.A. Carignano ◽  
E. Baskaran ◽  
P.B. Shepson ◽  
I. Szleifer
Keyword(s):  
Molecular Dynamics ◽  
Metastable State ◽  
Salt Solution ◽  
Pure Water ◽  
Cluster Formation ◽  
Dynamics Simulation ◽  
Final State ◽  
Ice Growth ◽  
Dynamics Simulations ◽  
Salt Systems

AbstractThe kinetics of ice growth on the prismatic and basal planes is studied by molecular dynamics simulations. The time evolution of two systems has been investigated. In one a slab of ice is initially in contact with supercooled water, while in the second the ice is in contact with a supercooled salt solution. The simulations were done at a temperature below the eutectic temperature, and complete solidification is observed. The total freezing time is longer in the systems with ions than in the systems with pure water. The final state for the salt systems always shows the formation of ion clusters. For the ionic system growing on the prismatic plane, an intermediate metastable state is observed before total solidification. The duration of this metastable state depends on the ability of the system to get all the ions participating in cluster formation. The simulations enable understanding of the mechanisms for ice formation under different solution conditions.

scholarly journals Molecular Dynamics Simulation of Impurities in Nanocrystalline Diamond Grain Boundaries

1999 ◽  
Vol 593 ◽  
Author(s):  
Michael Sternberg ◽  
Peter Zapoll ◽  
Thomas Frauenheim ◽  
Dieter M. Gruen ◽  
Larry A. Curtiss
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Density Functional ◽  
Tight Binding ◽  
High Energy ◽  
Nanocrystalline Diamond ◽  
Dynamics Simulation ◽  
Si Substrates ◽  
Dynamics Simulations ◽  
Diamond Grain

ABSTRACTNanocrystalline diamond films grown on Si substrates at 800°C from hydrogen-poorplasmas have a number of highly desirable mechanical and electronic properties. Impurities were found by SIMS measurements to be uniformly distributed throughout the thickness of the films at a level of 1017–1018 cm−3. It is likely that the impurities are located at the grain boundaries, which play a crucial role in controlling important characteristics of the films, such as electrical conductivity and electron emission. Density-functional based tight-binding (DFTB) molecular dynamics simulations were performed for diamond high-energy high-angle (100) twist grain boundaries with impurities such as N, Si and H

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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