Yu. A. Baimova

• Dr. Sci.
• Leading Reseacher at Institute for Metals Superplasticity Problems of Russian Academy of Sciences

Graphene aerogels with high surface areas, ultra-low densities, and thermal conductivities have been attracted a lot of attention in recent years. However, considerable difference in their deformation behavior and mechanical properties lead to their poor performance. The problem can be solved by preparing graphene aerogel of given morphology and by...

With the developments in nanotechnology, the elaborate regulation of microstructure shows attractive potential in the design of new composite materials. Herein, composite materials composed of graphene network filled with metal nanoparticles are analyzed to optimize the fabrication process and mechanical properties. In the present work, molecular d...

High-pressure torsion was used to obtain bulk nanostructured Ti and nanospike surface was further obtained after irradiation with 30 keV Ar+ ions. The homogeneous nanospikes with the height of 200 nm and spacing between them of 100 nm were obtained. No alive E. coli bacteria were found on the homogeneous nanospike surface.

Diamond-like phases are materials with crystal lattices very similar to diamond. Recent results suggest that diamond-like phases are superhard and superstrong materials that can be used for tribological applications or as protective coatings. In this work, 14 stable diamond-like phases based on fullerenes, carbon nanotubes, and graphene layers are...

Graphene aerogels are of high interest nowadays since they have ultralow density, rich porosity, high deformability, and good adsorption. In the present work, three different morphologies of graphene aerogels with a honeycomb-like structure are considered. The strength and deformation behavior of these graphene honeycomb structures are studied by m...

In the present work, the thermal conductivity and thermal expansion coefficients of a new morphology of Ni/graphene composites are studied by molecular dynamics. The matrix of the considered composite is crumpled graphene, which is composed of crumpled graphene flakes of 2–4 nm size connected by van der Waals force. Pores of the crumpled graphene m...

Molecular dynamics simulation is used to study and compare the mechanical properties obtained from compression and tension numerical tests of multilayered graphene with an increased interlayer distance. The multilayer graphene with an interlayer distance two-times larger than in graphite is studied first under biaxial compression and then under uni...

The aluminum–matrix composites possess are very important for future applications because they have unique mechanical properties. Here, molecular dynamics is used to analyze the bonding of dissimilar metals on the interface of Al/Mg, Al/Ti, and Al/Cu interfaces during deformation treatment – compression combined with shear at room temperature. The...

Interatomic interaction potentials are compared using a molecular dynamics modeling method to choose the simplest, but most effective, model to describe the interaction of copper nanoparticles and graphene flakes. Three potentials are considered: (1) the bond-order potential; (2) a hybrid embedded-atom-method and Morse potential; and (3) the Morse...

Although carbon materials, particularly graphene and carbon nanotubes, are widely used to reinforce metal matrix composites, understanding the fabrication process and connection between morphology and mechanical properties is still not understood well. This review discusses the relevant literature concerning the simulation of graphene/metal composi...

Graphene-metals composites are novel structures with improved properties intensively studied in the last decades. In this work, the results of molecular dynamics simulation of the fabrication, deformation behavior, and mechanical properties of composites based on crumpled graphene filled with metal (nickel and copper) nanoparticles are presented. I...

In this study, some features of molecular dynamics simulation for evaluating the mechanical properties of a Ni/graphene composite and analyzing the effect of incremental and dynamic tensile loading on its deformation are discussed. A new structural type of the composites is considered: graphene network (matrix) with metal nanoparticles inside. Two...

Crumpled graphene fiber is a promising structure to be a graphene precursor to enhance the production and mechanical properties of various carbon fibers. The primary goal of the present work is to study the crumpled graphene of different morphologies using molecular dynamics simulations to find the effect of the structural peculiarities on the mech...

The incorporation of metal nanoparticles into novel carbon structures, such as crumpled graphene, is a promising way to obtain a composite with better mechanical properties. Molecular dynamics simulation is used to investigate the deformation behavior of Ni-graphene composites, obtained by high-temperature treatment, under uniaxial tension. The eff...

The effect of the size of nickel nanoparticles on the fabrication of a Ni–graphene composite by hydrostatic pressure at 0 K followed by annealing at 1000 and 2000 K is studied by molecular dynamics simulation. Crumpled graphene, consisting of crumpled graphene flakes interconnected by van der Waals forces is chosen as the matrix for the composite a...

In the present work, the mechanical behavior of diamond-like phases under hydrostatic tension and compression is addressed. Three types of stable diamond-like phases composed from the carbon polymorphs (fullerene, carbon nanotube, and graphene) as structural units are considered by atomistic simulation. Elastic constants of the phases under conside...

Understanding the structural behavior of graphene flake, which is the structural unit of bulk crumpled graphene, is of high importance, especially when it is in contact with the other types of atoms. In the present work, crumpled graphene is considered as storage media for two types of nanoclusters—nickel and hydrogen. Crumpled graphene consists of...

The Mg-Al composite material possesses a large potential value in practical application due to its excellent properties. Molecular dynamics with the embedded atomic method potentials is applied to study aluminium-magnesium (Al-Mg) interface bonding during deformation. Study of fabrication techniques to obtain composites with improved mechanical pro...

The storage of molecular hydrogen in a 3D realistic carbon structure — crumpled graphene under various conditions is investigated by molecular dynamics. The action of hydrostatic pressure and temperature are systematically investigated. It is revealed that the capacity of hydrogen storage of the crumpled graphene can be extended by decreasing the t...

Mechanical response of the carbon nanotube bundle to uniaxial and biaxial lateral compression followed by unloading is modeled under plane strain conditions. The chain model with a reduced number of degrees of freedom is employed with high efficiency. During loading, two critical values of strain are detected. Firstly, period doubling is observed a...

The stability, elastic moduli and deformation behavior of graphene-based diamond-like phases are examined by molecular dynamics simulations. Three important criteria are considered to study stability of the structure within applied methods. Molecular dynamics simulations are performed to derive stiffness and compliance coefficients, and stress-stra...

Aluminium-copper (Al–Cu) compounds are one of the most-studied precipitation-strengthened alloy systems. Mechanical properties of Cu-Al systems considerably dependent on the phase composition. Excellent properties primarily depend on the intrinsic microstructures formed during processing stages, particularly the precipitated phases or the so-called...

Various carbon nanostructures, including graphene, are very promising for application in hydrogen storage. One of the promising ways to increase the hydrogen storage capacity of graphene is crumpling. In this work, an increase of hydrogen binding energy to graphene with ripple is studied by first-principle calculations. It is shown that binding ene...

Constrained high pressure torsion and subsequent annealing was used to fabricate Al-Cu-Al metal-matrix multilayered composite. The composite has a heterogeneous structure consisting of a plastic aluminum matrix and hard intermetallic inclusions with a gradient decrease of layer thickness from the center to periphery of the sample. Intermetallic gro...

Eight diamond-like structures (tubulanes) of different morphology based on carbon nanotubes are studied by the combination of molecular dynamics simulation and analytical calculations. Molecular dynamics is used for the structure relaxation, stability analysis, and calculation of the stiffness and compliance coefficients of stable tubulanes. Six st...

Collisions of C 20 and C 540 fullerenes are studied in a wide range of velocities by means of classical molecular dynamics. The simulations show that the collision scenario strongly depends on the collision velocity of the fullerenes. At low collision energies, the fullerenes are repelled by the van der Waals forces, and after bouncing off a part o...

Abstract Ni nanoparticle on a graphene substrate, inside the fullerene and carbon nanotube was studied by molecular dynamics simulation technique. Morse interatomic potential have been used for Ni-Ni and Ni-C interactions, and AIREBO potential has been used for C-C interaction. The pairwise Morse potential was chosen for the description of the Ni–C...

Graphane is a fully hydrogenated graphene which is practically interesting for application in electronics, hydrogen storage and transportation, in nanoscale devices. As it was previously shown, the energy of a discrete breather (nonlinear localized mode) in graphane close to the value of the energy barrier at which the dehydrogenation of graphene o...

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...

Delocalized nonlinear vibrational modes (DNVMs) play a very important role in the study of the dynamics of a nonlinear lattice in solid state physics. Such modes are exact solutions to the equations of motion of atoms dictated by the lattice space symmetry. If the amplitude of DNVM is above the threshold value, it is modulationally unstable. In the...

The dehydrogenation of graphane due to external harmonic driving is studied by molecular dynamics simulation. It is found that the dehydrogenation can be initiated by harmonic driving of carbon atoms with as small amplitude as 0.02 Å, if the driving frequency is somewhat above the small-amplitude vibration frequency of the C-H bond. Thus, a novel m...

The effect of nanostructuring on the ion sputtering rate of metals and the glow discharge current is studied. Nanostructured samples were processed by severe plastic deformation using high pressure torsion. For comparative measurements, coarse-grained samples were obtained by annealing of nanostructured samples. The sputtering rates of nanostructur...

Recent successes of researchers in the fabrication of new carbon structures of different morphologies and dimensions open up broad prospects for the development of carbon materials with qualitatively new properties. Such promising materials are cellular structures (or carbon aerogels) that have high deformability, good adsorption and conductivity c...

The method utilizing high-pressure torsion (HPT) processing followed by annealing to fabricate Cu-Al in situ composite with enhanced mechanical properties is presented. The initial sample consists of three metal discs Cu/Al/Cu was processed by HPT (5 GPa, 5 turns). The analyses of the microstructure after HPT carried out by transmission electron mi...

The paper presents the results of numerical simulation aimed at studying the deformation behavior of carbon structures containing carbon atoms with various coordination numbers and, consequently, various electronic configurations and properties. Namely, the method of molecular dynamics was used to study the deformation behavior of two different str...

The application of the method of molecular dynamics based on the use of pair interatomic potentials has been discussed to study various deformation processes during structural and phase (martensitic) transformations in metallic single and polycrystals. It has been shown that the method of molecular dynamics in a two-dimensional model makes it possi...

This review summarizes recent developments in the numerical investigations of nonlinear dynamics of graphene, carbon nanotubes, and fullerenes. Discrete breathers (DBs) or, synonymously, intrinsic localized modes are discussed together with the nonlinear delocalised vibrational modes (DVM). These nonlinear excitations are expected to considerably a...

Clusters of discrete breathers in fully hydrogenated graphene (also called graphane) are studied by means of molecular dynamics simulation. The energy exchange between gap discrete breathers is studied for clusters composed of two and three discrete breathers. It is shown that difference in the initial amplitude or in the initial vibration phase of...

Various carbon nanostructures and their properties are of great interest nowadays. It is well known that graphene has unique mechanical properties among other carbon nanomaterials and at some conditions graphene can show auxetic behavior which means that it can have negative Poisson's ratio. From the consideration of the mechanical properties of gr...

The application of the molecular dynamics method to the study of mechanical, physical, and other properties of metallic materials has been actively greatly increases for decades. In the presence of effective empirical potentials of interatomic interaction, the molecular dynamics simulation can be used to study sufficiently large systems of atoms un...

Investigation of the thermoelastic martensitic transformation is of high interest nowadays because of the numerous applications of the materials with such structural peculiarities. Thermodynamics, kinetics, structure, morphology of martensitic transformation still remain unclear in many respects. From this point of view, the effective way to study...

Nonlinear dynamics of graphane (hydrogenated graphene) as well as some other properties of this new promising material are of high interest nowadays. One of the main challenges is the explanation of hydrogenation/dehydrogenation process of graphane at finite temperatures and the understanding of the underlying mechanisms. In present work, the hypot...

Three-dimensional carbon diamond-like phases consisting of sp³-hybridized atoms, obtained by linking of carcasses of fullerene-like molecules, are studied by methods of molecular dynamics modeling. For eight cubic and one hexagonal diamond-like phases on the basis of four types of fullerene-like molecules, equilibrium configurations are found and t...

Методом молекулярно-динамического моделирования изучены трехмерные углеродные алмазоподобные фазы, состоящие из s-1ptp3-гибридизированных атомов, полученные сшивкой каркасов фуллереноподобных молекул. Для восьми кубических и одной гексагональной алмазоподобных фаз на основе фуллереноподобных молекул четырех типов найдены равновесные конфигурации и...

Earlier it has been proved that graphene supports four one-dimensional bushes (symmetry dictated, delocalized nonlinear vibrational modes), describing in-plane atomic vibrations. In this paper, the stability of two of them is investigated by the molecular dynamics method. It is found that for oscillation amplitudes greater than a certain critical v...

The tribology of diamond-like carbon (DLC) films has been studied for decades, but their friction and wear mechanisms at the nanoscale still remain unclear due to experimental limitations. To address this challenge, the friction and wear between DLC films and diamond tips are investigated via molecular dynamics simulations. It is found that the loa...

Various carbon nanostructures, including graphene, are of great interest nowadays for many applications. It has been shown that graphene has unique physical and mechanical properties and its properties can be controlled by the applied strain. The objective of the present paper is to describe several physical properties of graphene that can be contr...

It is well known that periodic discrete defect-containing systems support both traveling waves and vibrational defectlocalized modes. It turns out that if a periodic discrete system is nonlinear, it can support spatially localized vibrational modes as exact solutions even in the absence of defects. Because the nodes of the system are all on equal f...

Diamond‐like carbon nanostructures with cubic anisotropy made by joining fullerene‐like molecules of different types via valence bonds are studied by means of molecular dynamics simulations. The considered structures are interesting because they include both ‐ and ‐hybridized carbon atoms, which lead to their distinct properties compared to the str...

Scrolled packings of single-layer and multilayer graphene can be used for the creation of supercapacitors, nanopumps, nanofilters, and other nanodevices. The full atomistic simulation of graphene scrolls is restricted to consideration of relatively small systems in small time intervals. To overcome this difficulty, a two-dimensional chain model mak...

The discrete breathers in graphane in thermodynamic equilibrium in the temperature range 50–600 K are studied by molecular dynamics simulation. A discrete breather is a hydrogen atom vibrating along the normal to a sheet of graphane at a high amplitude. As was found earlier, the lifetime of a discrete breather at zero temperature corresponds to sev...

Wrinkling of thin films and membranes is frequently observed in nature. Graphene, which represents one layer of carbon atoms or thick carbon membrane have unusual mechanical and physical properties. Particularly, graphene has high stretching stiffness in combination with very low bending stiffness and its flat configuration is easily lost under ext...

Intrinsic localized modes or discrete breathers (DBs) are spatially localized, largeamplitude vibrational modes in defect-free nonlinear lattices. In this review, recent achievements in the investigation of properties of DBs in carbon and hydrocarbon nanostructures are discussed. After a brief overview of the carbon structures supporting DBs and sp...

Discrete breathers in graphene are studied by means of ab initio calculations using methods of density functional theory. It is shown that in the graphene under uniaxial strain applied in “zigzag” direction discrete breathers exist with frequencies inside the gap of phonon spectrum of the system. Breathers have been observed polarized along the “ar...

The methods of the density functional theory were used for the first time for the simulation of discrete breathers in graphene. It is demonstrated that breathers can exist with frequencies lying in the gap of the phonon spectrum, induced by uniaxial tension of a monolayer graphene sheet in the “zigzag” direction (axis X), polarized in the “armchair...

Nonlinear localized vibrational modes or discrete breathers are of great interest nowadays, because their role in different physical properties is still remaining unknown. Elastic strain engineering allows making quite a wide gap in the density of the phonon states of graphene, although undeformed graphene has no such a gap. Gap discrete breathers...

Equilibrium structures obtained by linking with valence bonds the carbon carcasses of two fullerene-like molecules have been studied by molecular dynamics simulation. In free fullerene, carbon atoms form sp 2 hybridized bonds, but at places of links between fullerenes, sp 3 hybridized bonds are formed, which determines the changes in the properties...

Three equilibrium fullerite structures are prepared by molecular dynamics simulation: two of them are made of fullerene C60 and have either simple cubic or face centered cubic lattices and the third one is made of fullerene-like molecule C48 with simple cubic lattice. The compliance and elastic moduli are calculated from molecular dynamics. Analyti...

The molecular dynamics simulation method in two-dimensional case is presented for the simulation of grain refinement and can be applied to the investigation of grain boundary sliding and defects movement under severe plastic deformation. Nanopolycrystalline system is shown as the example of the application of the method proposed. Atomistic details...

Present review is devoted to the application of the molecular dynamics (MD) method to the investigation of the mechanisms of martensitic transformations in shape-memory alloys. It is demonstrated that application of simple pair potentials in frames of two-dimensional modeling can shed light on various processes occurring in nanocrystals undergoing...

The pressure-driven water transport inside the nanochannel formed by GE bilayers is studied via molecular dynamics simulation. The effects of flow driving pressure and channel size, as well as interaction strength between the water molecules and the GE bilayer are investigated and understood by exploring the distribution of the water molecules, the...

An analysis of the results of thin films and membranes study shows their considerable promise due to a number of unique physical and physical-mechanical properties. The buckling (wrinkling, folding and wrinklon formation) is quite a typical phenomenon and can lead to a substantial change of physical properties extending the application field of thi...

Most of the two-dimensional materials possessing low bending stiffness tend to lose the flat shape to form topological defects in the form of wrinkles and folds under the action of external factors. One of the striking examples of such material is graphene, where the presence of wrinkles leads to changes in physical, mechanical, and chemical proper...

Discrete breathers in graphane (fully hydrogenated graphene) are studied by the molecular dynamics method. It has previously been demonstrated that in graphane, there are discrete breathers in the form of single hydrogen atoms oscillating with the big amplitude in the direction perpendicular to the graphane plane with a frequency lying in the bandg...

Studies on thin sheets and related materials are of high importance nowadays because of their great potential in various applications. The latest success in the production of graphene opens many new opportunities for the construction of novel three-dimensional carbon nanostructures that exhibit good mechanical and electronic properties together wit...

For carbon nanotubes of sufficiently large diameter at sufficiently low temperature, due to the action of the van der Waals forces, the ground state is a bilayer graphene with closed edges, the so-called collapsed configuration. Molecular dynamics simulation of collapsed carbon nanotubes is performed. The effect of length, diameter, and chirality o...

With the availability of various types of two-dimensional materials such as graphene (GE) and MoS2, intensive efforts have been devoted to their van der Waals heterostructures obtained by vertically stacking them together for novel functionalities and applications. The thermal transport behavior of these heterostructures plays a pivotal role in det...

A molecular dynamics study is undertaken to estimate the mechanical responses of crumpled graphene subjected to hydrostatic compression and uniaxial compression, respectively. The crumpled graphene is found to be a non-Hookean medium showing a non-linear stress–strain relation even for small strain and this is explained by structural changes that s...

Two-dimensional model of diatomic crystal is proposed in the present work for the investigation of martensitic transformation under thermomechanical treatment, i.e. the proposed modell allows to simulate temperature effect as well as external loading, like tension, plastic deformation, ets. The model, based on the Morse potential, which are used fo...

High defect concentration and non-equilibrium state of nanocrystalline materials can lead to considerable increase of damping capacity, thus the investigation of dumping of the nanocrystalline metals produced by severe plastic deformation is of high importance nowadays. In this review, the latest achievements on the studying of the damping and stru...

Crumpled sheet materials appear at different scales ranging from crumpled graphene composed of nanoscopic structural units to crumpled paper balls and crumpled foils. There exist a number of studies analyzing fractal geometry of crumpled materials, while their mechanical properties are not well addressed in the literature. In the present study the...

Bulk carbon nanomaterials based on graphene and other sp2 carbon nanopolymorphs are structures with a low density but high resistance to compression. These materials are promising candidates for supercapacitors, electronics, energy storage devices, etc. due to their unique properties such as extremely high specific surface area, high conductivity a...

Bulk carbon nanomaterials, which open prospects for the development of a new generation of supercapacitors, are actively investigated for recent years, but their mechanical properties and structure remain poorly understood. In connection with this fact, the influence of the hydrostatic and uniaxial compression on mechanical properties and structure...

The method of molecular dynamics has been used to study the influence of initial perturbations on the evolution of grain boundaries during the shear plastic deformation of a two-dimensional polycrystalline material with nanoscale grains. It has been shown that short-term thermalization-induced small perturbations result in noticeable differences in...

Carbon-based bulk nanostructures are believed to entail certain advantages over their parent low-dimensional materials and are promising candidates for supercapacitors due to their unique properties such as extremely high specific surface area and high conductivity. Herein the mechanical and structural properties of four types of carbon nanopolymor...

This paper studies the effect of biaxial compression on the mechanical properties of three-dimensional structure consist of six graphene flakes with interlayer distance two times bigger than this of graphite. The folding and crumpling of graphene sheets under loading and unloading is studied. It is found that considered material cannot be elastical...

This paper investigates the thermal conductivity of silicene nanosheets (SiNSs) via molecular dynamic simulation. It shows that the thermal conductivity of pristine SiNSs is about 25─30 W mK−1 and exhibits anisotropic behaviour. Moreover, it is found that isotopic doping is efficient in reducing the thermal conductivity of SiNSs. When SiNSs are ran...