Multimillion Atom Molecular-Dynamics Simulations of Nanostructured Materials and Processes on Parallel Computers

2005 ◽  
pp. 875-928
Author(s):  
Priya Vashishta ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nanostructured Materials ◽  
Parallel Computers ◽  
Dynamics Simulations

Fracture of Nanophase Ceramics: A Molecular-Dynamics Study

1996 ◽  
Vol 457 ◽  
Author(s):  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
Andrey Omeltchenko ◽  
Kenji Tsuruta ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Silicon Nitride ◽  
Load Balancing ◽  
Molecular Dynamics Simulations ◽  
Dynamic Fracture ◽  
Parallel Computers ◽  
Fracture Surfaces ◽  
Affine Structures ◽  
Dynamics Simulations ◽  
Multiscale Algorithms

ABSTRACTNew multiscale algorithms and a load-balancing scheme are combined for molecular-dynamics simulations of nanocluster-assembled ceramics on parallel computers. Million-atom simulations of the dynamic fracture in nanophase silicon nitride reveal anisotropie self-affine structures and crossover phenomena associated with fracture surfaces.

InAs/GaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers

2003 ◽  
Vol 94 (10) ◽  
pp. 6762-6773 ◽  
Author(s):  
Xiaotao Su ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
Anupam Madhukar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Parallel Computers ◽  
Dynamics Simulations

Million atom molecular dynamics simulations of materials on parallel computers

1996 ◽  
Vol 1 (6) ◽  
pp. 853-863 ◽  
Author(s):  
Pyriya Vashishta ◽  
Rajiv K Kalia ◽  
Wei Li ◽  
Aiichiro Nakanos ◽  
Andrey Omeltchenko ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Parallel Computers ◽  
Dynamics Simulations
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