arXiv subjects

Sierra Jubin

Publications and source records attributed to Sierra Jubin.

3 recordsLinked to original sources

arXiv2024

Numerical thermalization in 2D PIC simulations: Practical estimates for low temperature plasma simulations

The process of numerical thermalization in particle-in-cell (PIC) simulations has been studied extensively. It is analogous to Coulomb collisions in real plasmas, causing particle velocity distributions (VDFs) to evolve towards a Maxwellian as macroparticles experience polarization drag and resonantly interact with the fluctuation spectrum. This paper presents a practical tutorial on the effects of numerical thermalization in 2D PIC applications. Scenarios of interest include simulations which must be run for many thousands of plasma periods and contain a population of cold electrons that leave the simulation space very slowly. This is particularly relevant to many low temperature plasma discharges and materials processing applications. We present numerical drag and diffusion coefficients and their associated timescales for a variety of grid resolutions, discussing the circumstances under which the electron VDF is modified by numerical thermalization. Though the effects described here have been known for many decades, direct comparison of analytically derived, velocity-dependent numerical relaxation timescales to those of other relevant processes has not often been applied in practice due to complications that arise in calculating thermalization rates in 1D simulations. Using these comparisons, we estimate the impact of numerical thermalization in several example low temperature plasma applications including capacitively coupled plasma (CCP) discharges, inductively coupled plasma (ICP) discharges, beam plasmas, and hollow cathode discharges. Finally, we discuss possible strategies for mitigating numerical relaxation effects in 2D PIC simulations.

physics.plasm-ph↗

arXiv2023

Orientation dependent etching of silicon by fluorine molecules: a quantum chemistry computational study

Anisotropic etching is a widely used process in semiconductor manufacturing, in particular for micro- and nano-scale texturing of silicon surfaces for black silicon production. The typical process of plasma-assisted etching uses energetic ions to remove material in the vertical direction, creating anisotropic etch profiles. Plasma-less anisotropic etching, considered here, is a less common process that does not use ions and plasma. The anisotropy is caused by the unequal etching rates of different crystal planes; the etching process thus proceeds in a preferred direction. In this paper, we have performed quantum chemistry modeling of gas-surface reactions involved in the etching of silicon surfaces by molecular fluorine. The results confirm that orientation-dependent etch rates are the reason for anisotropy. The modeling of F2 dissociative chemisorption on the F-terminated silicon surfaces show that Si-Si bond breaking is slow for Si(111) surface, while it is fast for the Si(100) and Si(110) surfaces. The Si(100) and Si(110) surfaces incorporate a larger number of fluorine atoms resulting in the Si-Si bonds having a larger amount of positive charge which lowers the reaction barrier of F2 dissociative chemisorption, yielding a higher etch rate for the Si(100) and Si(110) surfaces compared to the Si(111) surfaces. Molecular dynamics modeling of the same reactions has shown that the chosen reactive bond order (REBO) potential does not accurately reproduce the lower reaction barriers for F2 dissociative chemisorption on Si(100) and Si(100) surfaces. Thus, reparameterization is necessary to model the anisotropic etching process that occurs at lower temperatures.

physics.chem-ph↗

arXiv2021

Boron nitride nanotube precursor formation during high-temperature synthesis: kinetic and thermodynamic modelling

We performed integrated modelling of the chemical pathways of formation for boron nitride nanotube (BNNT) precursors during high-temperature synthesis in a B/N2 mixture. Modelling includes quantum chemistry, quantum-classical molecular dynamics, thermodynamic, and kinetic approaches. It is shown that BN compounds are formed in the interaction of N2 molecules with small boron clusters (N2 molecule fixation) rather than with less reactive liquid boron. We demonstrate that the transformation and consumption of liquid boron proceeds through the evaporation of clusters, Bm with m less than or equal to 5 and their subsequent conversion into BmNn chains. The production of such chains is crucial to the growth of BNNTs because these chains form the building blocks of bigger and longer BN chains and rings, which are themselves the building blocks of fullborenes and BNNTs. Moreover, kinetic modelling revealed that B4N4 and B5N4 species play a major role in the N2 molecule fixation process. The formation of these species via reactions with B4 and B5 clusters is not adequately described under the assumption of thermodynamic equilibrium because the accumulation of both B4N4 and B5N4 depends on the background gas pressure and the gas cooling rate. Long BN chains and rings, which are precursors of the fullborene and BNNT growth, form via self-assembly of component B4N4 and B5N4. Our modelling results (particularly the increased densities of B4N4 and B5N4 species at higher gas pressures) explain the experimentally observed effect of gas pressure on the yield of high-quality BNNTs. The catalytic role of hydrogen was also studied; it is shown that HBNH molecules can be the main precursor of BNNT synthesis in the presence of hydrogen.

physics.chem-ph↗