First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite

Perottoni, C. A.; Jornada, J. A. H. da

doi:10.1103/physrevb.65.224208

Cited by 20 publications

(7 citation statements)

References 31 publications

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“…Our results are in somewhat better agreement with the data from papers [47,48], where the values of 236 GPa and 304 GPa were theoretically calculated for a superhard fullerite. The existing discrepancies are obvious because we considered the compression of individual molecules C 60 by the aluminum melt, while the authors of Refs [46][47][48] reported the elastic properties for the fullerite crystals.…”

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

confidence: 90%

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

confidence: 90%

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

Reshetniak¹,

Reshetniak²,

Aborkin³

et al. 2021

Preprint

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“…2b) 25 . For ceramics, glasses and semiconductors, B/G ≈ 5/3 and ν →1/4 (refs [26][27][28][29]. Likewise, metals are stiff 6,30,31 , B/G ranging from 1.7 to 5.6 and ν from 0.25 to 0.42 (ref.…”

mentioning

confidence: 99%

Poisson's ratio and modern materials

et al. 2011

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In comparing a material's resistance to distort under mechanical load rather than to alter in volume, Poisson's ratio offers the fundamental metric by which to compare the performance of any material when strained elastically. The numerical limits are set by ½ and -1, between which all stable isotropic materials are found. With new experiments, computational methods and routes to materials synthesis, we assess what Poisson's ratio means in the contemporary understanding of the mechanical characteristics of modern materials. Central to these recent advances, we emphasize the significance of relationships outside the elastic limit between Poisson's ratio and densification, connectivity, ductility and the toughness of solids; and their association with the dynamic properties of the liquids from which they were condensed and into which they melt.

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“…This invites one to interpret the experimental results [33] that various carbon-based cagelike phases are observed to be able to scratch diamond. Such phases were identified to be 3D poly-C 60 structures [21,[33][34][35][36]. However, the bulk modulus or elastic constants of various poly-C 60 phases were calculated [21,34,36] to be significantly smaller than their diamond analogs so that the interpretation of the experimental results and their relation to hardness [37] remained elusive.…”

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confidence: 99%

Exceptional Ideal Strength of Carbon Clathrates

et al. 2004

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We study by means of ab initio calculations the ideal tensile and shear strengths of the C-46 clathrate phase. While its bulk modulus and elastic constants are smaller than in diamond, its strength is found to be in all directions larger than the critical stresses associated with the diamond [111] planes of easy slip. This can be related to the frustration by the clathrate cage structure of the diamond to graphite instability under nonhydrostatic stress conditions [corrected] The criteria for designing strong materials are discussed.

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First-principles calculation of the structure and elastic properties of a 3D-polymerized fullerite

Cited by 20 publications

References 31 publications

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

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

Poisson's ratio and modern materials

Exceptional Ideal Strength of Carbon Clathrates

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