Orientation effects in shocked nickel single crystals via molecular dynamics

2003 ◽  
Vol 93 (6) ◽  
pp. 3239-3247 ◽  
Author(s):  
Oyeon Kum
Keyword(s):  
Molecular Dynamics ◽  
Single Crystals ◽  
Orientation Effects

Parallel Molecular Dynamics Code Validation Through Bulk Silicon Thermal Conductivity Calculations

2003 ◽  
Author(s):  
Carlos J. Gomes ◽  
Marcela Madrid ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Single Crystals ◽  
Phonon Frequency ◽  
Interatomic Potential ◽  
Dispersion Relations ◽  
Bulk Silicon ◽  
Ghost Cell ◽  
Frequency Spectra ◽  
Parallel Molecular Dynamics

We have implemented a parallel molecular dynamics algorithm, which incorporates the Stillinger-Weber interatomic potential. The code was parallelized using a ghost cell atomic division approach, ensuring scaling with the number of processors and a significant increase in speed with respect to the serial version. The methodology is validated by computing the thermal conductivity and phonon frequency spectra of bulk silicon single crystals for different domain sizes at 1000K. The predicted thermal conductivities are consistent with the experimental value at that temperature. In addition, the phonon frequency spectra capture the properties expected from the dispersion relations for silicon.

Orientation Dependence in Molecular Dynamics Simulations of Shocked Single Crystals

2000 ◽  
Vol 84 (23) ◽  
pp. 5351-5354 ◽  
Author(s):  
Timothy C. Germann ◽  
Brad Lee Holian ◽  
Peter S. Lomdahl ◽  
Ramon Ravelo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Single Crystals ◽  
Orientation Dependence ◽  
Dynamics Simulations
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