Classification of functional d-metal/graphene interfaces according to a sorption mechanism and the resistance to thermoactivated disordering and melting. MD simulation

Полухин, В. А.; Курбанова, Э. Д.; Галашев, А. Е.

doi:10.1134/s0036029514080102

Cited by 15 publications

(8 citation statements)

References 16 publications

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“…1 более высокие значения ком-понент D xy коэффициентов диффузии атомов Al для системы Al / G при температуре 2000 K достигают D xy ~ 1,25 × 10 -4 см 2 / с [8]. Почти пятикратное увеличение D xy свидетельствует о слабом взаимодействии атомов Al с атомами C по сравнению с таковыми для Ti-C [9].…”

Section: результаты и обсужденияunclassified

The comparative analysis of dependence on temperature of diffusion and strength characteristics of graphene reinforced Al, Ni and Ti films

Курбанова¹,

Полухин²,

Галашев³

2016

LoM

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Additive technology of synthesis of layered composites produced by precise metallurgical methods of consequent deposition of 2D Si, C, B crystal strengthened metallic nanofilms using CVD, epitaxy, spraying and laser sintering powders is actively developing nowadays. The molecular dynamics study of thermal evolution of metallic (Ni, Ti, Al) nanofilms has been carried out. Pecularities of nucleation and activation kinetic processes defining the temperatures of the beginning of structural transformations and decrease of thermal stability of interphase functional elements of Graphene / metall type are discussed. Mentioned processes result in the development of thermally induced dynamical transformations in two dimensional systems of metallic nanoclusters and transition metal films placed on graphene substrates. The resulting specific interphase is characterized by different values of bond energy. It was shown, that for all systems considered in present study the increase of temperature for G / Ni and G / Ti, up to 3700 K and for G / Al up to 2200 K double layer graphene coating results in increasing twice the elongation of the films in the zigzag directions in comparison with their elongation for one layer graphene coating. In case of sufficiently high thermalstability values of chemo sorption-type interface Me films (Ni, Ti) placed on the surface of G sheet, preservation of their integral stability with respect to the plane of normal diffusion perturbations and recovery of its functional electronic structure (Dirac conecan be achieved via the intercalation doping alloying by the additional layer of sp-metals (Al) and transition metals with completed d orbitals.

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Section: результаты и обсужденияunclassified

The comparative analysis of dependence on temperature of diffusion and strength characteristics of graphene reinforced Al, Ni and Ti films

Курбанова¹,

Полухин²,

Галашев³

2016

LoM

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“…Within the framework of the statistical computer methods being developed [both classical (MD and MC) 8,71,72 and quantum methods like the Car ± Parinello method 73 ] using the multiple-processor computations of cluster series (LAMMHS 13 ), it is possible to elucidate this effect on the real vapour ± gas condensation processes. For this purpose, one should study virtual analogues of the elementary events of the atom and cluster kinetics such as the formation of primary atomic configurations (dimers, trimers and so on), their growth by atom-by-atom deposition and via mutual collisions and the subsequent coalescence and coagulation processes at specified thermodynamic and kinetic parameters.…”

Section: Simulation Of the Structure Of Transition Metal Nanoclumentioning

confidence: 99%

“…According to MD results, 71,72,74,80 melting of nickel, palladium and gold clusters, unlike melting of macroscopic solids, is extended over a considerable temperature range, which is matched by quasi-melting in the solid-like state. On heating, the Ih clusters of the above-listed metals (for example, nickel) comprising <1000 atoms proved to be energetically more stable (Fig.…”

Section: Iv1 Isomerizationmentioning

confidence: 99%

“…The enhancement of characteristic vibrations with heating and the interaction between copper atoms and graphene carbon atoms give rise to atom recoordinations to give a more complex stable structure. 152,153 V.2.a. Sorption A graphene layer deposited on a metal surface protects the surface from adsorption and chemical oxidation.…”

Section: V2 Interfaces In M/g N Systemsmentioning

confidence: 99%

“…27). 67,74,152 Since the effects of rehybridization in the Cu/G, Ni/G and Pd/G systems were different, the scales of formation of tetrahedral coordinations in different systems had their own distinctive features.…”

Section: V2e the Pd N /G Clusters (N = 13 561)mentioning

confidence: 99%

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Stability and thermal evolution of transition metal and silicon clusters

Полухин¹,

Vatolin²

2015

Russ. Chem. Rev.

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ContentsRussian Chemical Reviews 84 (5) 498 ± 539 (2015) # 2015 Russian Academy of Sciences and Turpion Ltd V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015) 499 { Structure designations: Ih is icosahedral, fcc is face-centred cubic, hcp is hexagonal close-packed, bcc is body-centred cubic, pc is primitive cubic; sph is sphalerite type. V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015) V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015)

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