Low energy cluster ion–atom collision: Quantum mechanical molecular dynamics simulation of Ar+n+Ar

1996 ◽  
Vol 105 (18) ◽  
pp. 8164-8169 ◽  
Author(s):  
Masahiko Ichihashi ◽  
Tsutomu Ikegami ◽  
Tamotsu Kondow
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Cluster Ion ◽  
Energy Cluster ◽  
Atom Collision ◽  
Quantum Mechanical Molecular Dynamics

Mechanisms of Stress Corrosion Cracking in Si: A Hybrid Quantum-Mechanical/Molecular-Dynamics Simulation

2002 ◽  
Vol 750 ◽  
Author(s):  
Rachid Belkada ◽  
Shuji Ogata ◽  
Fuyuki Shimojo ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Stress Corrosion ◽  
Stress Corrosion Cracking ◽  
Crack Front ◽  
Corrosion Cracking ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Hydrogen Atoms ◽  
Quantum Mechanical Molecular Dynamics

ABSTRACTWe investigate mechanisms of stress corrosion cracking in Si using a hybrid quantum-mechanical/molecular-dynamics simulation code developed recently for parallel computers. We perform the simulation for a cracked Si-model under tension (mode-I opening) with three H2O molecules around the crack front to investigate possible effects of both saturation of dangling bonds of Si with hydrogen atoms and environment molecules on the fracture initiation. Our results demonstrate existence of a path for an H2O molecule to react with Si-Si bonds at the crack front in contrast to a previous theoretical study based on the molecular orbital theory [W. Wong-Ng et al., Comp. Mater. Sci. 6, 63 (1996)].

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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