A scalable parallel algorithm for dynamic range-limited n -tuple computation in many-body molecular dynamics simulation

Author(s):  
Manaschai Kunaseth ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Ken-ichi Nomura ◽  
Priya Vashishta
1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison

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.


2013 ◽  
Vol 336 ◽  
pp. 47-55
Author(s):  
Jamal Davoodi ◽  
Samaneh Khoshkhatti

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.


RSC Advances ◽  
2016 ◽  
Vol 6 (50) ◽  
pp. 43924-43936 ◽  
Author(s):  
Mohsen Abbaspour ◽  
Hamed Akbarzadeh ◽  
Sirous Salemi ◽  
Ali Sotoudeh

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


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