scholarly journals Parallel Algorithms for Molecular Dynamics Simulation of Irradiation Effects in Crystals

1995 ◽  
Vol 4 (3) ◽  
pp. 185-192 ◽  
Author(s):  
Eli Glikman ◽  
Ludmila Ioffe ◽  
Itzhak Kelson ◽  
Shlomit S. Pinter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Parallel Algorithms ◽  
High Energy ◽  
Dynamics Simulation ◽  
Many Body ◽  
Irradiation Effects ◽  
Large Numbers ◽  
Many Body Interactions ◽  
New Algorithms

We present new parallel algorithms for solving the problem of many body interactions in molecular dynamics (MD). Such algorithms are essential in the simulation of irradiation effects in crystals, where the high energy of the impinging particles dictates computing with large numbers of atoms and for many time cycles. We realized the algorithms using two parallelization methods and compared their performance. Experimental results obtained on a Meiko machine demonstrate that the new algorithms exploit parallelism effectively and can be used to simulate large crystals.

Properties of silver nanoclusters and bulk silver, using a new and accurate HFD-like potential, including many-body interactions: the inversion scheme and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (50) ◽  
pp. 43924-43936 ◽  
Author(s):  
Mohsen Abbaspour ◽  
Hamed Akbarzadeh ◽  
Sirous Salemi ◽  
Ali Sotoudeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Function ◽  
Silver Nanoclusters ◽  
Dynamics Simulation ◽  
Many Body ◽  
Collision Integrals ◽  
Bulk Silver ◽  
Silver Vapor ◽  
Many Body Interactions

A new potential function was obtained for silver nanoclusters and bulk silver via the inversion of viscosity collision integrals of monatomic silver vapor.

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.

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.

scholarly journals Structure and properties of the low-energy deposited TiO2 thin films: results of the molecular dynamics simulation

2021 ◽  
Vol 2015 (1) ◽  
pp. 012051
Author(s):  
F.V. Grigoriev ◽  
V.B. Sulimov ◽  
A.V. Tikhonravov
Keyword(s):  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Molecular Dynamics Simulation ◽  
High Energy ◽  
Film Structure ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Tio2 Thin Films ◽  
Titanium Dioxide Films ◽  
The Difference

Abstract The classical molecular dynamics simulation of the low-energy glancing angle deposition of titanium dioxide films is performed. The deposition angle varies from 60° to 80°. It is found that the film structure consists of parallel slanted columns which lead to the anisotropy of films properties. The difference between the main components of the refractive index tensor is about 0.14, which is close to the values obtained for high-energy titanium dioxide films and larger than 0.03 obtained earlier for silicon dioxide films.

Molecular Dynamics Simulation of Thermal Conductivity of Aluminum

2013 ◽  
Vol 336 ◽  
pp. 47-55
Author(s):  
Jamal Davoodi ◽  
Samaneh Khoshkhatti
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Equations Of Motion ◽  
Fixed Number ◽  
Dynamics Simulation ◽  
Many Body ◽  
Macro Scale ◽  
Body Potential ◽  
Increasing Temperature

In this research, the thermal conductivity of aluminum (Al) in macro scale was investigated by the molecular dynamics simulation technique. We used FORTRAN programming in the simulations and used a fixed number of atoms, N, confined to a fixed pressure, P, and maintained at a constant preset temperature, T, i.e. the NPT ensemble. The Sutton-Chen many-body potential was used to calculate energy and force. The temperature and pressure of the system were controlled by Nosé-Hoover thermostat and Berendsen barostat respectively. We could solve the equations of motion using the Velocity Verlet algorithm. We calculated the thermal conductivity of Al in the macro scale using the Green-Kubo method. Moreover, we have studied the effect of increasing temperature on the value of the thermal conductivity of Al. The obtained results showed that the computed thermal conductivities are in good agreement with experimental data.

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