Molecular dynamics simulations of beta-SiC using both fixed charge and variable charge models

2008 ◽  
Vol 128 (8) ◽  
pp. 084505 ◽  
Author(s):  
Ying Ma ◽  
S. H. Garofalini
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Fixed Charge ◽  
Variable Charge ◽  
Dynamics Simulations

Surface Erosion of TiO2 subjected to Energetic Oxygen Bombardment

2011 ◽  
Vol 1298 ◽  
Author(s):  
Roger Smith ◽  
Wolfhard Möller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomic Clusters ◽  
Random Selection ◽  
Surface Erosion ◽  
Variable Charge ◽  
Charge Potential ◽  
Dynamics Simulations ◽  
Selection Of ◽  
Oxygen Atoms

ABSTRACTThe effect of energetic oxygen bombardment of the TiO2 rutile {110} surface is studied by means of molecular dynamics simulations using a variable charge potential. A random selection of O atoms and O2 molecules are incident successively and normally onto the surface. At an energy of 5 eV the surface becomes saturated with oxygen until covered with between 1 and 2 monolayers of adatoms. As the fluence further increases Ti atoms are pulled out from the bulk and become surrounded by the O atoms forming well-defined atomic clusters on the surface which then desorb. At bombardment energies of 400 eV, the O atoms penetrate into the bulk and voids form whose surfaces are decorated with oxygen atoms. As the O fluence further increases the surface is sputtered and the voids then intersect the surface forming a very rough topography.

Initial Stages of Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations

2000 ◽  
Vol 634 ◽  
Author(s):  
Shuji Ogata ◽  
Hiroshi Iyetomi ◽  
Kenji Tsuruta ◽  
Fuyuki Shimojo ◽  
Aiichiro Nakano ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Tio2 Nanoparticles ◽  
Dynamics Simulation ◽  
Neck Formation ◽  
Variable Charge ◽  
Anatase Nanoparticles ◽  
Sintering Mechanisms ◽  
Dynamics Simulations

ABSTRACTVariable-charge molecular dynamics simulation of 32 TiO2-nanoparticles with diameter 60Å is performed for 40 ps at 1 GPa and 1,400 K for both rutile and anatase phases, to investigate their phase-dependent sintering mechanisms. In the rutile case, the nanoparticles rotate around their centers during the first 20 ps. Varying degrees of neck formation between neighboring rutile-nanoparticles are found at ∼ 40 ps. In the anatase case, the nanoparticles maintain their original orientations. Similar degrees of neck formation are observed at contacting regions of the anatase nanoparticles.

Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

1999 ◽  
Vol 82 (24) ◽  
pp. 4866-4869 ◽  
Author(s):  
Timothy Campbell ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
Shuji Ogata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Parallel Computers ◽  
Variable Charge ◽  
Dynamics Simulations

Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2

1999 ◽  
Vol 86 (6) ◽  
pp. 3036-3041 ◽  
Author(s):  
Shuji Ogata ◽  
Hiroshi Iyetomi ◽  
Kenji Tsuruta ◽  
Fuyuki Shimojo ◽  
Rajiv K. Kalia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potentials ◽  
Variable Charge ◽  
Dynamics Simulations
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