Kinetic Monte Carlo method for epitaxial 3C-SiC (0001) growth on vicinal surfaces

Li, Yuan; Chen, Xuejiang; Ai, Wensen

doi:10.1016/j.commatsci.2021.110607

Cited by 4 publications

(1 citation statement)

References 27 publications

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“…Studies that investigate gas adsorption, catalysis reactions, and crystal growth using KMC show that commonly the adsorption reaction has the lowest energy barrier, followed by surface diffusion and the desorption reactions. [66][67][68][69] However, in these studies, the crystal surface is in contact with a gas phase and temperatures are elevated compared to our conditions. As a first indication, the available literature suggests that surface diffusion is more important than desorption due to the potentially lower energy barriers.…”

Section: Kmc Model Simplificationsmentioning

confidence: 82%

Variability of Radionuclide Sorption Efficiency on Muscovite Cleavage Planes

Schabernack,

Oliveira,

Heine

et al. 2023

Advcd Theory and Sims

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In deep geological repositories for nuclear waste, the surrounding rock formation serves as an important barrier against radionuclide migration. Multiple potential host rocks contain phyllosilicates, which have shown high efficiency in radionuclide sorption. Recent experimental studies report a heterogeneous distribution of adsorbed radionuclides on nanotopographic mineral surfaces. In this study, the energetic differences of surface sorption sites available at nanotopographic structures such as steps, pits, and terraces are investigated. Eleven important surface sites are selected and the energies of ad‐ and desorption reactions are obtained from density functional theory calculations. The adsorption energies are then used for the parameterization of a kinetic Monte Carlo model simulating the distribution of adsorbed europium on a typical nanotopographic muscovite surface. On muscovite, silicon step sites are favorable for europium sorption and lead to an increased adsorption in regions with high step concentrations. Under identical chemical conditions, sorption on typical nanotopographic surfaces is increased by a factor of three compared to atomically flat surfaces. Desorption occurs preferentially at terrace sites, leading to an overall 2.5 times increased retention at nanotopographic structures. This study provides a mechanistic explanation for heterogeneous sorption on nanotopographic mineral surfaces due to the availability of energetically favorable sorption sites.

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Section: Kmc Model Simplificationsmentioning

confidence: 82%

Variability of Radionuclide Sorption Efficiency on Muscovite Cleavage Planes

Schabernack,

Oliveira,

Heine

et al. 2023

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

Kinetic Monte Carlo simulation study of the early stages of epitaxial SiC (0001) growth

Chen

2023

Journal of Crystal Growth

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Size distribution of clusters and nucleation preference of trimers during SiC (0001) surface epitaxial growth under low coverage

Chen

2023

Journal of Vacuum Science &Amp; Technology A

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In order to better understand the microscopic nucleation behavior during the epitaxial growth of a SiC crystal, a lattice kinetic Monte Carlo model is developed, in which Si and C particles are set as the basic elements. The events list is built up to implement group search and binary search, which can improve the efficiency of the algorithm. In addition, the Hoshen–Kopelman algorithm is also used to calculate the statistics of the properties of clusters. Then, the cluster size distribution function and the nucleation preference of trimers are analyzed. The results show that the cluster size distribution function obeys the Gauss distribution, and the proportion of crystal nuclei close to the average size gradually increases. Moreover, the growth temperature mainly affects the trapping rate of adatoms by dimers, and the C/Si ratio affects the formation of different types of dimers and the concentration of adatoms.

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Kinetic Monte Carlo method for epitaxial 3C-SiC (0001) growth on vicinal surfaces

Cited by 4 publications

References 27 publications

Variability of Radionuclide Sorption Efficiency on Muscovite Cleavage Planes

Variability of Radionuclide Sorption Efficiency on Muscovite Cleavage Planes

Kinetic Monte Carlo simulation study of the early stages of epitaxial SiC (0001) growth

Size distribution of clusters and nucleation preference of trimers during SiC (0001) surface epitaxial growth under low coverage

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