scholarly journals Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Dynamics and Its Application to the Analysis of Thermal Grain Growth of CeO2 and Rh/CeO2

2013 ◽  
Vol 12 (1) ◽  
pp. 61-70
Author(s):  
Ai SUZUKI ◽  
Marc C. WILLIAMS ◽  
Kenji INABA ◽  
Ryo SATO ◽  
Kotaro OKUSHI ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Grain Growth ◽  
Quantum Chemical ◽  
Kinetic Monte Carlo ◽  
Tight Binding ◽  
Three Dimensional ◽  
Growth Simulator ◽  
Quantum Chemical Molecular Dynamics

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma

2016 ◽  
Vol 18 (11) ◽  
pp. 7808-7819 ◽  
Author(s):  
Hiroshi Ito ◽  
Takuya Kuwahara ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics ◽  
O2 Plasma

Simulations based on tight-binding quantum chemical molecular dynamics are performed to elucidate SiC etching mechanisms and to study SiC surface reactions with SF5 radicals and O atoms.

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