Deformation behavior of diamond-like phases: Molecular dynamics simulation

Baimova, Julia A.; Rysaeva, Leysan Kh.; Rudskoy, A. I.

doi:10.1016/j.diamond.2017.12.001

Cited by 28 publications

(15 citation statements)

References 65 publications

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“…Structure relaxation and calculations of the compliance coefficients are carried out using the LAMMPS package with the AIREBO interatomic potential, which was successfully used to study the mechanical and thermal properties of various carbon systems. It should be noted, that AIREBO potential has some limitations, for example, cannot be used for simulation of amorphous or melted carbon structures, nucleation of carbon nanostructures or their damage, investigation of hybrid sp 2 ‐sp 3 carbon nanostructures . Despite in real life DLP can have mixed sp 2 ‐sp 3 ‐hybridization, in the present work application of periodic boundary conditions lead to the consideration of only sp 3 DLP structures.…”

Section: Simulation Detailsmentioning

confidence: 94%

“…Complete information on the structures with the highest values of Vickers hardness and other important characteristics can be found in http://sacada.sctms.ru. Results, obtained in the field to date, broaden our understanding of the mechanical properties of diamond‐like structures including their auxeticity and deformation behavior . Several DLPs have been found experimentally and many others have been studied with the help of atomistic modeling methods such as ab‐initio simulations or molecular dynamics (MD).…”

Section: Introductionmentioning

confidence: 99%

“…The hardest material currently known is diamond, but for many years extensive efforts have been devoted to finding new materials with the hardness exceeding that of diamond. Various cubic phases, for example, lonsdaleite, C 20 ‐T, C 3 N 4 , BC 12 , and diamond‐like phases (DLP) have been predicted to have outstanding physical and mechanical properties . Diamond‐like structures have sp 3 ‐hybridized carbon atoms or they can include a small portion of sp 2 ‐hybridized atoms.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Elastic Properties of Fullerites and Diamond‐Like Phases

Rysaeva

Baimova

Lisovenko

et al. 2018

Physica Status Solidi (b)

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Diamond‐like structures, that include sp2 and sp3 hybridized carbon atoms, are of considerable interest nowadays. In the present work, various carbon auxetic structures are studied by the combination of molecular dynamics (MD) and analytical approach. Two fullerites based on the fullerene C60 and fullerene‐like molecule C48 are investigated as well as diamond‐like structures based on other fullerene‐like molecules (called fulleranes), carbon nanotubes (called tubulanes) and graphene sheets. MD is used to find the equilibrium states of the structures and calculate compliance and stiffness coefficients for stable configurations. Analytical methods are used to calculate the engineering elastic coefficients (Young's modulus, Poisson's ratio, shear modulus and bulk modulus), and to study their transformation under rotation of the coordinate system. All the considered structures are partial auxetics with the negative value of Poisson's ratio for properly chosen tensile directions. It is shown that some of these structures, in a particular tension direction, have a very high Young's modulus, that is, 1852 GPa for tubulane TA6.

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Section: Simulation Detailsmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Elastic Properties of Fullerites and Diamond‐Like Phases

Rysaeva

Baimova

Lisovenko

et al. 2018

Physica Status Solidi (b)

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“…This is the typical relaxation time scale for diamond-related materials. 18,54 Although not all atoms in grain boundaries are relaxed at this time scale, the fact that interface energy is close to the equilibrium value 18 suggests that grain boundaries are stable in follow-up calculations. By constraining model displacement in two directions (x and y) and letting the third dimension (z direction) free, the sample was relaxed at 1473 K. After structure optimization, a compressive stress was applied along the vertical direction with a constant strain rate of 5 × 10 8 s −1 , while constraining the horizontal directions with a constant pressure of 10 GPa.…”

Section: Methodsmentioning

confidence: 99%

Plastic Deformation and Strengthening Mechanisms of Nanopolycrystalline Diamond

et al. 2021

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Bulk nanopolycrystalline diamond (NPD) samples were deformed plastically within the diamond stability field up to 14 GPa and above 1473 K. Macroscopic differential stress Δσ was determined on the basis of the distortion of the 111 Debye ring using synchrotron X-ray diffraction. Up to ∼5(2)% strain, Debye ring distortion can be satisfactorily described by lattice strain theories as an ellipse. Beyond ∼5(2)% strain, lattice spacing d 111 along the Δσ direction becomes saturated and remains constant with further deformation. Transmission electron microscopy on as-synthesized NPD shows well-bonded grain boundaries with no free dislocations within the grains. Deformed samples also contain very few free dislocations, while density of {111} twins increases with plastic strain. Individual grains display complex contrast, exhibiting increasing misorientation with deformation according electron diffraction. Thus, NPD does not deform by dislocation slip, which is the dominated mechanism in conventional polycrystalline diamond composites (PCDCs, grain size >1 μm). The nonelliptical Debye ring distortion is modeled by nucleating dislocations or their dissociated partials gliding in the {111} planes to produce deformation twinning. With increasing strain up to ∼5(2)%, strength increases rapidly to ∼20(1) GPa, where d 111 reaches saturation. Strength beyond the saturation shows a weak dependence on strain, reaching ∼22(1) GPa at >10% strain. Overall, the strength is ∼2–3 times that of conventional PCDCs. Combined with molecular dynamics simulations and lattice rotation theory, we conclude that the rapid rise of strength with strain is due to defect-source strengthening, whereas further deformation is dominated by nanotwinning and lattice rotation.

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“…It will be utilized extensively even more in various fields like elec tronics, aviation, aerospace, etc [23][24][25]. In addition, some research has been carried out to analyze the protective proper ties of DLC films coating nanostructure both experimentally [15,[26][27][28][29][30][31] and by simulations [32][33][34]. In particular, Ren et al [35] analyzed the effect of experimental conditions such as the combination of incident energy and ambient temper ature on the quality of growing DLC film directly on diamond and on nanotubes placed on a diamond substrate, showing that a stable DLC can grow above a nanotube structure.…”

Section: Introductionmentioning

confidence: 99%

Structural properties of protective diamond-like-carbon thin films grown on multilayer graphene

Liu¹,

Muíños²,

Nordlund³

et al. 2019

J. Phys.: Condens. Matter

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In spite of the versatility of electronic properties of graphene, its fragility and low resistance to damage and external deformations reduce the practical value of this material for many applications. Coating of graphene with a thin layer of hard amorphous carbon is considered as a viable solution to protect the 2D material against accidental scratches and other external damaging impacts. In this study, we investigate the relationship between the deposition condition and quality of diamond-like-carbon (DLC) on top of multilayer graphene by means of molecular dynamics simulations. Deposition of carbon atoms with 70 eV incident energy at 100 K resulted in the highest content of sp 3 -bonded C atoms that amounted to 15.9%. An increase of the number of dangling bonds at the interface between the top graphene layer and the DLC film indicates that increase of the incident energy reduces the adhesion quality of DLC thin film on graphene. Analysis of radial distribution function indicates that sp 3 hybridized carbon atoms tend to grow near already existing sp 3 -atoms. This explains why the quality of the DLC structures grown on graphene have generally a lower content of sp 3 C atoms compared to those grown directly on diamond. Ring analysis further shows that a DLC structure grown on the sp 2 -rich structures like graphene contains a higher fraction of disordered ring structures. With the rapid development of nanoscience and nanotechnology, carbon 2 nanomaterials, such as fullerenes [1], carbon nanotubes [2] and graphene [3], 3 have gained much attention. Many scientific efforts are dedicated to study 4 the properties and investigate potential applications of these carbon nanoma-5 terials. Amongst these, graphene is the most promising stable 2D material. 6 Moreover, its unique properties such as mechanical resistance [4], electrical [5] 7 and thermal [6] conductivity etc, compared to conventional macro-materials 8 make graphene a promising material in various applications such as gas sens-9 ing [7], water purification, [8] and touch screens [9] in the future. However, 10the attractive properties of graphene can alter severely due to mechanical 11 wearing, scratching [10], or parasitic irradiation in space applications [11, 12]. 12The damage of graphene in daily used graphene-based appliances and equip-13 ments, will surely shorten the serving time of the latter. Thus, it is of great 14 importance to find a compatible durable coating to protect graphene and 15 enhance its resistant ability against external damage. 16 Diamond-like-carbon (DLC), is reported to be an ideal protective material 17 for nanostructures and is able to enhance mechanical strength of nanoma-18 terials [13-15]. DLC exhibits many desirable properties, such as ultra-high 19 hardness and elastic moduli [16], low friction coefficient [17], transparency 20 in the IR wavelength band [18] and chemical inertness [19]. Moreover, it is 21 highly compatible with graphene structure. DLC coating is already widely 22 used in many applications, e.g. as an antiref...

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Deformation behavior of diamond-like phases: Molecular dynamics simulation

Cited by 28 publications

References 65 publications

Elastic Properties of Fullerites and Diamond‐Like Phases

Elastic Properties of Fullerites and Diamond‐Like Phases

Plastic Deformation and Strengthening Mechanisms of Nanopolycrystalline Diamond

Structural properties of protective diamond-like-carbon thin films grown on multilayer graphene

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