E. I. Golovneva

Defect generation as a phenomenon of structure self-organization under external loads

The generation of defects as a phenomenon of structure self-organization under the action of an external energy flux was investigated on an example of compression of a solid nanostructure. It is shown that there exists a critical energy flux at which the system experiences an avalanche change both in the time- and load-dependence of energy absorption and in the type of wave processes in its structure.

Molecular dynamics study into the role of the surface in fracture of nanostructures

The paper reports on a molecular dynamics study of fracture of ideal nanostructures and processes occurring in the surface and bulk atomic systems. It is shown from the first principles that fracture begins in the surface layer and then a crack is generated in the bulk.

Molecular dynamics study of cluster structure and rotational wave properties in solid-state nanostructures

Molecular dynamics simulation was performed to study the formation of cluster structure, interfaces, and surfaces with different curvature radii in a perfect nanocrystal passed through by a nonlinear wave. It is shown that this process is a type of nanostructure self-organization in response to an external energy flux with subsequent development of a strong rotational field.

Molecular dynamics study of Laplace pressure in solid-state nanostructures

The paper provides a comprehensive molecular dynamics study of nanostructures compressed by a system of surface atoms to analyze their surface tension. Surface tension is here understood as phenomena resulting from the presence of surface atoms. All main properties of nanostructures are conditioned by a highly developed surface. The number of surface atoms and their energy are comparable to those of bulk atoms.It is shown that at cryogenic temperatures, spherical solid-state clusters of size up to 10 nm reveal excess pressure. This pressure owes to compression of the clusters by surface atoms.The molecular dynamics study of thermodynamic properties of the nanostructures demonstrates that the increase in pressure in clusters of size from 2 to 9 nm with temperature is due to the gas component and the slope on the temperature dependence of thermal pressure does not depend on the cluster size. It is also shown that the surface tension coefficient decreases with an increase in temperature. A theoretical expression for this dependence is derived suggesting that there exists a certain Laplace temperature at which compressive pressure in a cluster is balanced by thermal gas pressure.

Molecular-dynamical study of surface tension in nanostructures

AbstractIn the present paper, we perform a molecular-dynamical study of the surface tension in nanodimensional structures. In this case, we find three types of surface characteristics corresponding to different mechanisms of the surface reaction to the external actions: 1.Compression of clusters by the system of surface atoms in the absence of external actions (the Laplace pressure) and the dependence of the internal pressure on the radius.2.Reaction of the already compressed cluster to the additional external compressive or expansive pressure, which results in surface deformation and in variations both in the energy of the surface atoms and in the binding energy of the surface and the bulk atoms.3.Energy necessary to form a new surface under unloading (the Griffith energy).

Effect of Nanostructure Size on Parameters of Rotational Fields Induced by External Compressive Stress

This paper continues a series of studies on the formation and development of vortex structures in solids using the molecular dynamics method. This phenomenon is interpreted from the viewpoint of structural self-organization. The effect of the structure size on the formation of rotational fields has been studied to show that their appearance is not a consequence of the specimen nanosize. It is shown that the lateral nanostructure size influences the rotational field energy.

Generation of rotational fields due to thermal motion of atoms in metals

Molecular dynamics investigation is performed on rotational fields in an isolated nanosized metal crystal at a certain temperature. Such fields are shown to exist even without external mechanical action. We investigate how the temperature and size of nanostructures affect specific rotational energies of atom subsystems. Statistical processing of the numerical data is used to find the dependence of the specific rotational energy of atoms on the structure temperature and size.

The Investigation of Nano‐dimensional Alloys Thermodynamic Properties

The question on the nanothermodynamics creation haven’t solved in the science. In this connection this paper is devoted to the investigation of thermodynamics properties of nano length scale materials. In particular it is presented the results of calculation of thermodynamical properties of pure copper and its alloy with silver. It is taken the main magnitudes, allowing to get the state equation of nanostructures. And the chief result of the work is the development of the way of research of thermodynamical properties of nanostructure and the way of getting the state equation.