Spatially Localized Oscillations in Low-Stability States of Metal Systems

Russian Physics Journal - An analysis of spatially localized and time-periodic vibrational modes (discrete breathers – DBs) is carried out. It is found out that the discreteness and...     

Properties of Moving Discrete Breathers in Beryllium

Physics of the Solid State - Discrete breathers (DBs) have been described among pure metals with face-centered cubic (FCC) and body-centered cubic (BCC) lattice, but for hexagonal close-packed...     

Mechanical properties of bulk carbon nanomaterials

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 of three bulk nanomaterials consisting of (i) bent graphene flakes, (ii) short carbon nanotubes, and (iii) fullerenes C₂₄₀ are investigated by the molecular dynamics method. It is shown that the strength of the material and its stability to graphitization depend on its constituent structural units. At large degrees of deformation, the material consisting of bent graphene sheets has the highest strength, whereas at the material density lower than 2.5 g/cm³, the highest strength is observed in the nanomaterial consisting of fullerene molecules. The differences in mechanical properties of the materials under consideration are explained by their structural features.     

Energy exchange between discrete breathers in graphane in thermal equilibrium

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 occurs. In the present work, molecular dynamics simulation is used to investigate the possibility of energy exchange between discrete breathers in graphane in thermal equilibrium at 400 K and 600 K. In thermally equilibrated graphane, hydrogen atoms are spontaneously excited and can be considered as discrete breathers. Comparison of the kinetic energy per atom as the function of time for the selected hydrogen atoms with their displacements along the z axis showed that there is an energy exchange between the discrete breathers at evaluated temperatures. Hydrogen atom, transmitting its energy to the neighboring atom no longer exists as discrete breather. At high temperatures (600 K) the energy exchange between closely located discrete breathers also take place but strong thermo-oscillations of atoms at high temperatures (above 400 K) considerably affect the process.     

Discrete breathers in alpha-uranium

Uranium is an important radioactive material used in the field of nuclear energy and it is interesting from the scientific point of view because it possesses unique structure and properties. There exist several experimental reports on anomalies of physical properties of uranium that have not been yet explained. Manley et al. [Phys. Rev. Lett. 96, 125501 (2006); Phys. Rev. B 77, 214305 (2008)] speculate that the excitation of discrete breathers (DBs) could be the reason for anisotropy of thermal expansion and for the deviation of heat capacity from the theoretical prediction in the high temperature range. In the present work, with the use of molecular dynamics, the existence of DBs in α-uranium is demonstrated and their properties are studied. It is found that DB frequency lies above the phonon band and increases with DB amplitude. DB is localized on half a dozen of atoms belonging to a straight atomic chain. DB in uranium, unlike DBs in fcc, bcc and hcp metals, is almost immobile. Thus, the DB reported in this study cannot contribute to thermal conductivity and the search for other types of DBs in α-uranium should be continued. Our results demonstrate that even metals with low-symmetry crystal lattices such as the orthorhombic lattice of α-uranium can support DBs.     

Moving discrete breathers in a monoatomic two-dimensional crystal

An ansatz has been proposed for setting the initial conditions in the molecular dynamics study of moving discrete breathers in monoatomic close packed crystals. The applicability of the ansatz has been demonstrated for a two-dimensional crystal with Morse interaction.