Research Video

1. Tribology Simulation for Airplane, Aerospace, and Automotive Systems

Chemical reaction dynamics of diamond-like carbon under friction condition

- We clarified that triboemission phenomena, in which gas molecules such as methane and ethane evaporate from fiction interfaces, induce wear.

2. Large-Scale Power Generation and Household Fuel Cell Simulation

Sintering dynamics of Ni particles (green) in large-scale Ni/YSZ anode model with 3 million atoms

- We realized paradigm shift which enables the design of electrode structures such as porosity, tortuosity, and composition ratio, in addition to the element design which conventional computational science targets.

3. Crack Generation, Crack Propagation, and Stress Corrosion Cracking Simulation

Stress corrosion cracking simulation of large-scale Ti metal model with 10 million atoms

- We clarified that chemical reactions of metal surface and water molecules generate metal oxide layer and it accelerates stress corrosion cracking.

4. Fuel Cell Simulation for Automotives

Atomistic simulation on the formation process of electrode catalyst layer composed of Pt catalysts, carbon particles, ionomer, and water

- We clarified evaporation dynamics of ethanol and water molecules from catalyst ink.

5. Metal Working and Machining Simulation

Machining simulation of Fe metals

- We clarified the time evolution of shear strain during machining process of Fe metals, which is expressed in color.

6. Lithium Ion Secondary Battery Simulation for Electric Vehicles

Lithium ion diffusion simulation at anode/electrolyte interface in all-solid-state Lithium ion secondary battery

- We clarified that rotation of PS₄ units in electrolytes induces diffusion of Lithium ions (light blue).

7. Chemical Mechanical Polishing Process Simulation

Chemical mechanical polishing simulation of GaN light emitting diode by nano-diamond

- We clarified that oxidation of GaN by OH radicals accelerates chemical mechanical polishing and nano-diamond induces the generation of stacking fault in GaN.

8. Polymer Composites Simulation for Airplane

Tensile simulation of crystalline polymer with lamella structure composed of 1.2 million atoms

- We clarified that radical generation (blue ball) by C-C bond dissociation takes place only at amorphous layer (green) and not at crystalline layer (brown) using all-atom reactive molecular dynamics simulations.

9. Semiconductor and MEMS Process Simulation

Etching simulation of power semiconductor SiC by SF₃ radicals

- We clarified that etching proceeds through evaporation of SiF, SiF₂, CS, and other molecules. Especially, molecules include Si atom are easily generated and then carbon film remains on the surface.

10. Oxide Electronics, Light and Laser Emitting Diode Simulation

Crystal growth simulation of MgO nano-dot on sapphire

- We clarified the growth mechanism of MgO nano-dot structure with stable (001) facets on sapphire(0001) because [111] direction growth of MgO occurs on sapphire(0001) and however MgO(111) surface is unstable.