Experimental and theoretical determination of the saturation vapor pressure of silicon in a wide range of temperatures

Sevastyanov, V. G.; Nosatenko, P. Ya.; Gorskii, V. V.; Ezhov, Yu. S.; Sevast’yanov, D. V.; Симоненко, Е. П.; Кузнецов, Н. Т.

doi:10.1134/s0036023610130036

Cited by 24 publications

(34 citation statements)

References 25 publications

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“…According to the results reported in Figure 6, it can be seen that the dimers/atoms ratio is quite stable and reaches a plateau around the value 0.05; on the other side, the trimers/dimers ratio is less regular and is characterized by remarkable oscillations, mainly due to statistical reasons (lower absolute number of trimers in the simulation box during the dynamics); nevertheless, we can estimate that the latter ratio oscillates around the value 0.10 during the simulation. The obtained values of the ratios are in qualitative agreement with the data of Reference [46], which reports a dimers/atoms ratio of about 0.11 and a trimers/dimers ratio of about 0.25 at the considered values of temperature and pressure. Figure 6.…”

Section: Resultssupporting

confidence: 81%

“…This behaviour could be due to an instability of the trimer that originates a bottleneck in the growth process [44], as this nuclearity is a mandatory step in the growth of larger aggregates, due to the fact that the formation of a tetramer due to the aggreagtion of two dimers is a very unlikely event in the present conditions. To conclude, we compare the results of the present MD simulations with the ND FF and the only-to our knowledge-work in the literature reporting the values of partial pressures of small Si N clusters (N = 1-6) in the vapour phase in equilibrium with the Si liquid phase calculated on the basis of classical thermodynamics [46]. In order to compare with the reported data, in Figure 6 we have plotted the ratio between the numbers of dimers and single atoms vs. the ratio between the number of trimers and dimers as a function of the simulation time.…”

Section: Resultsmentioning

confidence: 99%

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Atomistic Modelling of Si Nanoparticles Synthesis

et al. 2017

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Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles-not only for saving material, but also for improving the efficiency of optical and electronic devices, for instance, in the case of solar cells coated with a film of Si nanoparticles. The synthesis by a bottom-up approach based on condensation from low temperature plasma is a promising technique for the massive production of such nanoparticles, but the knowledge of the basic processes occurring at the atomistic level is still very limited. In this perspective, numerical simulations can provide fundamental information of the nucleation and growth mechanisms ruling the bottom-up formation of Si nanoclusters. We propose to model the low temperature plasma by classical molecular dynamics by using the reactive force field (ReaxFF) proposed by van Duin, which can properly describe bond forming and breaking. In our approach, first-principles quantum calculations are used on a set of small Si clusters in order to collect all the necessary energetic and structural information to optimize the parameters of the reactive force-field for the present application. We describe in detail the procedure used for the determination of the force field and the following molecular dynamics simulations of model systems of Si gas at temperatures in the range 2000-3000 K. The results of the dynamics provide valuable information on nucleation rate, nanoparticle size distribution, and growth rate that are the basic quantities for developing a following mesoscale model.

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Section: Resultssupporting

confidence: 81%

Section: Resultsmentioning

confidence: 99%

Atomistic Modelling of Si Nanoparticles Synthesis

et al. 2017

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“…The main feature is that the sputtering increases strongly with molecular mass; in addition, all PKAs, SKAs and TKAs are ejected in meaningful quantities. The average energies of the ejected PKAs and SKAs are similar, and comparable to the surface binding energy of silicon (estimated to be 4.67 eV, the value of the standard enthalpy of formation of Si(g)), 19 while the average energies of the ejected TKAs are smaller; this is consistent with the lower fraction of ejected TKAs respect to their total numbers. Fig.…”

Section: Impact Phenomenologysupporting

confidence: 70%

Molecular dynamics of nanodroplet impact: The effect of the projectile’s molecular mass on sputtering

Saiz

Gamero-Castaño

2016

AIP Advances

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The impact of electrosprayed nanodroplets on ceramics at several km/s alters the atomic order of the target, causing sputtering, surface amorphization and cratering. The molecular mass of the projectile is known to have a strong effect on the impact phenomenology, and this article aims to rationalize this dependency using molecular dynamics. To achieve this goal, the article models the impact of four projectiles with molecular masses between 45 and 391 amu, and identical diameters and kinetic energies, 10 nm and 63 keV, striking a silicon target. In agreement with experiments, the simulations show that the number of sputtered atoms strongly increases with molecular mass. This is due to the increasing intensity of collision cascades with molecular mass: when the fixed kinetic energy of the projectile is distributed among fewer, more massive molecules, their collisions with the target produce knock-on atoms with higher energies, which in turn generate more energetic and larger numbers of secondary and tertiary knock-on atoms. The more energetic collision cascades intensify both knock-on sputtering and, upon thermalization, thermal sputtering. Besides enhancing sputtering, heavier molecules also increase the fraction of the projectile’s energy that is transferred to the target, as well as the fraction of this energy that is dissipated

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“…As shown in HRTEM ( Figure 1b) and SEM (Supporting Information Figure S2) images with EDX, resulting Type-G SiGe NWs retained the morphology of the NW with high crystallinity after thermal annealing and did not show the change of Si atomic composition because of nearly zero vapor pressure of Si at our annealing condition. 19 However, Type-G SiGe NW showed a distinct difference in concentration depth profile. The concentration of Si is significantly increased to exceed that of Ge at the surface of the NW and gradually decreased toward the core region (Figure 1d), which is consistent with scanning transmission electron spectroscopy (STEM)-EDX profile of Type-G SiGe NW (Supporting Information Figure S3); this trend is typically observed in segregated elements of binary alloy systems.…”

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confidence: 99%

Germanium Silicon Alloy Anode Material Capable of Tunable Overpotential by Nanoscale Si Segregation

et al. 2015

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ABSTRACT:We developed the novel electrode that enables fine control of overpotential by exploiting surface segregation that is the enrichment of one component at the surface of binary alloy. To realize this approach, we controlled the proportion of Si with low Li diffusivity at the surface by annealing the SiGe nanowire in H 2 environment at various temperatures. The resulting SiGe nanowires annealed at 850°C exhibited high reversible capacity (>1031 mA·h·g −1 ), and long cycle life (400 cycles) with high capacity retention (89.0%) at 0.2 C. This superior battery performance is attributed to the remaining unlithiated part acting as support frame to prevent pulverization of anode material, which results from the fine-tuning of overpotential by controlling the degree of Si segregation.

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Experimental and theoretical determination of the saturation vapor pressure of silicon in a wide range of temperatures

Cited by 24 publications

References 25 publications

Atomistic Modelling of Si Nanoparticles Synthesis

Atomistic Modelling of Si Nanoparticles Synthesis

Molecular dynamics of nanodroplet impact: The effect of the projectile’s molecular mass on sputtering

Germanium Silicon Alloy Anode Material Capable of Tunable Overpotential by Nanoscale Si Segregation

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