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.

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.

The Study on Young's Modulus of Multilayered Cu/Ni Multilayered Nano Thin Films by Molecular Dynamics Simulation

2014 ◽  
Vol 513-517 ◽  
pp. 113-116
Author(s):  
Jen Ching Huang ◽  
Fu Jen Cheng ◽  
Chun Song Yang
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Strain Rate ◽  
Young’S Modulus ◽  
Potential Function ◽  
Dynamics Simulation ◽  
System Temperature ◽  
Simulation Results

The Youngs modulus of multilayered nanothin films is an important property. This paper focused to investigate the Youngs Modulus of Multilayered Ni/Cu Multilayered nanoThin Films under different condition by Molecular Dynamics Simulation. The NVT ensemble and COMPASS potential function were employed in the simulation. The multilayered nanothin film contained the Ni and Cu thin films in sequence. From simulation results, it is found that the Youngs modulus of Cu/Ni multilayered nanothin film is different at different lattice orientations, temperatures and strain rate. After experiments, it can be found that the Youngs modulus of multilayered nanothin film in the plane (100) is highest. As thickness of the thin film and system temperature rises, Youngs modulus of multilayered nanothin film is reduced instead. And, the strain rate increases, the Youngs modulus of Cu/Ni multilayered nanothin film will also increase.

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.

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