A Molecular Dynamics Simulation Study on the Initial Stage of Si(001) Oxidation Under Biaxial Strain

Cao, Haining; Pamungkas, Mauludi Ariesto; Kim, Byung-Hyun; Lee, Kwang-Ryeol

doi:10.1166/jnn.2013.6120

Cited by 4 publications

(1 citation statement)

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“…The formation of the oxide layer would subsequently hinder oxygen transport and prevent further oxidation, and the increase in temperature could promote the migration of oxygen to the deep Si layer. Cao et al [ 46 ] changed the surface dimer density of Si by biaxial tensile strain and revealed that the dimer plays an important role in the surface oxidation reaction by modifying the adsorption amount and penetration depth of O. Newsome et al [ 47 ] established a ReaxFF reaction force field of Si–Si, Si–O, and Si–H, and showed that SiC gradually transformed into silicon oxide and formed graphite-like layers. In the presence of excess O 2 , the graphite-like layer was further oxidized to CO and CO 2 .…”

Section: Introductionmentioning

confidence: 99%

Sensitivity Analysis of the Catalysis Recombination Mechanism on Nanoscale Silica Surfaces

Cui

Sun

et al. 2022

Nanomaterials

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A deep understanding of surface catalysis recombination characteristics is significant for accurately predicting the aeroheating between hypersonic non-equilibrium flow and thermal protection materials, while a de-coupling sensitivity analysis of various influential factors is still lacking. A gas–solid interface (GSI) model with a hyperthermal flux boundary was established to investigate the surface catalysis recombination mechanisms on nanoscale silica surfaces. Using the reactive molecular dynamics (RMD) simulation method, the effects of solid surface temperature, gas incident angle, and translational energy on the silica surface catalysis recombination were qualified under hyperthermal atomic oxygen (AO), atomic nitrogen (AN), and various AN/AO gas mixtures’ influence. It can be found that, though the Eley–Rideal (E–R) recombination mechanism plays a dominant role over the Langmuir–Hinshelwood (L–H) mechanism for all the sensitivity analyses, a non-linear increasing pattern of AO recombination coefficient γO2 with the increase in incident angle θin and translational energy Ek is observed. Compared with the surface catalysis under hyperthermal AO impact, the AN surface adsorption fraction shows an inverse trend with the increase in surface temperature, which suggests the potential inadequacy of the traditional proportional relationship assumptions between the surface adsorption concentration and the surface catalysis recombination coefficient for other species’ impact instead of AOs. For the incoming bi-component AO/AN gas mixtures, the corresponding surface catalysis coefficient is not the simple superposition of the effects of individual gases but is affected by both the intramolecular bond energies (e.g., O2, N2) and intermolecular energies (e.g., Si/N, Si/O).

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Section: Introductionmentioning

confidence: 99%