Development of the reactive force field and silicon dry/wet oxidation process modeling

Abstract

We developed the Si/O/H reactive force field parameter set and applied to silicon dry/wet oxidation process to understand the underlying physics of the thermal oxidation of the Si(100) surface. Through a systematic development of the Si/O parameter using the experimental data of the volumes of the SiO2 crystal as a reference, we reproduced the same result over the temperature range of 300–1300 K. With strategic tunings of parameters related to Si/O/H system, we carried out the simulation comparing the wet-and dry processes. A significant acceleration of the oxide film growth seen in the ‘in-situ-steam-generation (ISSG)’ is successfully represented. These properties of our model imply its applicability in wider scope. We compare our results with those obtained by using parameter set recently developed by other authors. Investigating the configuration of atoms near the interface of the SiO2 film, our model is found to be able to study the role of hydrogen atoms for the ISSG acceleration.

Reactive Molecular Dynamics Study of the Mechanism and Effect of Various Protective Coatings on the Protection of Polyimide Antierosion from Atomic Oxygen

“…Organic coatings typically utilize silicone resin coatings such as polydimethylsiloxane (PDMS) 28−30 or fluorine resin (polytetrafluoroethylene, PTFE) coatings. 31−33 In recent times, molecular dynamics (MD) simulations based on reactive force fields (ReaxFF) 34,35 have gained popularity in the investigation of polymer erosion by AO because they save time and can explain the mechanics at an atomic level. Zeng et al 36 utilized MD simulations based on ReaxFF to investigate the process of AO erosion on polyvinylidene fluoride (PVDF), polyhedral oligomeric silsesquioxanes (POSS), and their blends.…”