Aluminum–Carbon Interaction at the Aluminum–Graphene and Aluminum–Graphite Interfaces

Reshetniak, V. V.; Aborkin, A. V.

doi:10.1134/s1063776120010173

Cited by 11 publications

(7 citation statements)

References 102 publications

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“…Using the calculated Laplace pressure and the interface radius, we estimated the surface tension γ = 0.39 J/m 2 . This value is higher than the surface tension of the interface between aluminum and graphite, reported in our previous paper [44].…”

Section: Discussioncontrasting

confidence: 61%

“…The surface tension calculated with formula (5) is γ = 0.39 J/m 2 . We estimated the surface tension aluminum with the same EAM potential in our previous paper [44]. At 1000 K, the result was 0.71 J/m 2 , which is higher by 0.32 J/m 2 than the value of γ from the current study.…”

Section: Capillary Phenomena At the Interface Between Molten Aluminum...supporting

confidence: 42%

“…At 1000 K, the result was 0.71 J/m 2 , which is higher by 0.32 J/m 2 than the value of γ from the current study. Besides, the specific free energy of the interface between the aluminum melt and a graphite substrate was calculated in Ref [44]. The resulting value was lower by about 0.21 J/m 2 than γ.…”

Section: Capillary Phenomena At the Interface Between Molten Aluminum...mentioning

confidence: 99%

“…The resulting value was lower by about 0.21 J/m 2 than γ. As the attraction between the carbon and aluminum atoms for fullerenes is much stronger than for graphite (see ref [44]), it is somewhat surprising that the specific free energy of the interface is higher for Al − C 60 . Seemingly, this effect can be related to the spherical geometry of the fullerene and the smaller number of atoms involved in the interaction.…”

Section: Capillary Phenomena At the Interface Between Molten Aluminum...mentioning

confidence: 99%

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Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface

Reshetniak¹,

Reshetniak²,

Aborkin³

et al. 2021

Preprint

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We propose a model describing the interatomic interaction at the interface between fullerene C60 and aluminum. Using the density functional theory, we calculate the binding energy and the fullerene's position on the Al(111) slab. The obtained data are applied to estimate the parameters of the Lennard-Jones potential for carbon and aluminum atoms, which is then used in molecular dynamics simulations. The results of the theoretical study of desorption of fullerenes from an aluminum substrate are in good agreement with those of the experiments from the literature. We also investigate the capillary effects in an aluminum melt with submerged fullerenes. The positive interface surface energy indicates the poor wettability of C60 by the melt. The calculated value of the diffusion relaxation time is approximately two orders of magnitude less than the characteristic coagulation time of fullerenes. The activation character of the coagulation process and the capillary nature of the interaction between fullerenes are discussed.I.

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Section: Discussioncontrasting

confidence: 61%

Section: Capillary Phenomena At the Interface Between Molten Aluminum...supporting

confidence: 42%

Section: Capillary Phenomena At the Interface Between Molten Aluminum...mentioning

confidence: 99%

Section: Capillary Phenomena At the Interface Between Molten Aluminum...mentioning

confidence: 99%

See 2 more Smart Citations

Interatomic interaction at the aluminum-fullerene $\mathrm{C}_{60}$ interface

Reshetniak¹,

Reshetniak²,

Aborkin³

et al. 2021

Preprint

Self Cite

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“…The embedded atom model (EAM) was used for Al–Al interactions, which accurately reproduces the phonon dispersion of aluminum (Al) . For Al–graphene interactions, we employed the Morse potential, which was designed for sp 2 -carbon modeled by Tersoff and Al modeled by the EAM …”

Section: Methodsmentioning

confidence: 99%

Engineering Thermal Transport across Layered Graphene–MoS₂ Superlattices

et al. 2021

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Layering two-dimensional van der Waals materials provides a high degree of control over atomic placement, which could enable tailoring of vibrational spectra and heat flow at the sub-nanometer scale. Here, using spatially resolved ultrafast thermoreflectance and spectroscopy, we uncover the design rules governing cross-plane heat transport in superlattices assembled from monolayers of graphene (G) and MoS2 (M). Using a combinatorial experimental approach, we probe nine different stacking sequences, G, GG, MG, GGG, GMG, GGMG, GMGG, GMMG, and GMGMG, and identify the effects of vibrational mismatch, interlayer adhesion, and junction asymmetry on thermal transport. Pure G sequences display evidence of quasi-ballistic transport, whereas adding even a single M layer strongly disrupts heat conduction. The experimental data are described well by molecular dynamics simulations, which include thermal expansion, accounting for the effect of finite temperature on the interlayer spacing. The simulations show that an increase of ∼2.4% in the layer separation of GMGMG, relative to its value at 300 K, can lead to a doubling of the thermal resistance. Using these design rules, we experimentally demonstrate a five-layer GMGMG superlattice “thermal metamaterial” with an ultralow effective cross-plane thermal conductivity comparable to that of air.

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