Abstract: Atomic structure of nonequilibrium  tilt grain boundaries in nickel containing disclination dipoles is studied by means of molecular dynamics simulations. Initial systems for simulations are constructed by joining together pieces of two bicrystals one of which contains a symmetric tilt GB S=11 / 62.96° and the other a GB S=105 / 57.12°, or S=125 / 55.39°, or S=31 / 52.20°, so disclination dipoles with strengths w = 5.84°, 7.58° and 10.76° are created. Stress maps plotted after relaxation at zero temperature indicate the presence of high long-range stresses induced by disclination dipoles. Excess energy of GBs due to the nonequilibrium structure is calculated. Effect of oscillating tension-compression stresses on the nonequilibrium GB structure is studied at temperature T = 300 K. The simulations show that the oscillating stress results in a generation of partial lattice dislocations by the GB, their glide across grains and sink at appropriate surfaces that results in a compensation of the disclination stress fields and recovery of an equilibrium GB structure and energy.
Abstract: In the work we propose a method for determining of the formation energy of bivacancy using molecular dynamics method. The key moment of the method for determining of the formation energy of bivacancy is the use of the value ζ, the minimum work that must be spent to remove one atom to infinity from the kink in the monatomic step on the surface of the crystal, calculated indirectly through the experimental data on the formation energy of the vacancy and the sublimation energy. The energy of migration of bivacancy in the work was determined from the temperature dependence of the diffusion coefficient when one bivacancy was introduced into the calculation block.
Abstract: The object of the research is creep deformation proceeding in the conditions of electrostatic field effect. The purpose of the research is to develop the mathematical model of creep under the electrostatic field effect from the positions of representations about the wave nature of plastic deformation process. The theoretical studies of electrostatic field effect being characterized by small (up to ± 1V) potentials on the basis of mass, momentum and energy conservation in two-dimensional formulation were carried out in the process of research. The material being deformed was represented as two phase heterogeneous medium. The first component is excited and being responsible for structure transformation, the second one is unexcited and disconnected with them. For each of the components the laws of mass and momentum conservation were written. For electric fields the Maxwell equations were written. For the first time the two phase filtration model of creep was developed as a result of the research. The model takes into account the inhomogeneity of plastic deformation under electrostatic field effect. The dispersion relation for the waves of plasticity is obtained.
Abstract: The evaluation of the necessary duration of a molecular dynamics experiment for the calculation of the diffusion coefficient at migration of different point defects in Ni (vacancy, bivacancy, self-interstitial atom, hydrogen atom) is held in the present work. It is shown that at the temperature higher than 0.6 of melting point is usually enough the simulation during of 100 ps for this. When calculating of the diffusion coefficient of impurity in the metal crystal, for example, of hydrogen, the decrease of error of mean-square displacements of impurity atoms can be achieved by introducing of a large number of the impurities.
Abstract: The microstructure and microhardness distribution in surface of low carbon Hardox 450 steel coated with alloyed powder wires of different chemical compositions are studied. It is shown that the microhardness of 6-8 mm thickness surfaced layer exceeds that of base metal by more than 2 times. The increased mechanical properties of surfaced layer are caused by the submicro and nanoscale dispersed martensite, containing the niobium carbides Nb2C, NbC and iron borides Fe2B. In the bulk plates a dislocation substructure of the net-like type with scalar dislocation density of 1011 cm-2 is observed. The layer surfaced with the wire containing B possesses the highest hardness. The possible mechanisms of niobium and boron carbides formation in surfacing are discussed.
Abstract: In this work, the authors attempted to consider the influence of the geometry of the crystal lattice on the properties of nanowires, which manifest themselves in the process of uni-axial stretching. This work summarizes and systematizes the results of previous studies of the authors. The first group of samples – are typical FCC metal – Ni3Al. For these nanowires, deformation processes in directions with different packing densities of atoms <100>, <110> and <111> were investigated. The second material group studied was an alloy with the non-cubic symmetry of the element cell CuAu I. Correspondingly, this sample was examined under deformation in directions corresponding to different lengths of the sides of the unit cell, <001> and <010>. All the investigations described in this paper were carried out by molecular dynamics method on three-dimensional models using the Morse's pair potentials.
Abstract: By methods of optical, scanning and transmission electron diffraction microscopy and microhardness and tribology parameters measurement the changes regularities of structure-phase states, defect substructure of rails surface after the long term operation (passed tonnage of gross weight 500 and 1000 mln. tons) were established. It is shown that the wear rate increases in 3 and 3.4 times after passed tonnage of gross weight 500 and 1000 mln. tons, accordingly, and the friction coefficient decreases in 1.4 and 1.1 times. The cementite plates are destroying absolutely and cementite particles of around form with the sizes 10-50 nm are forming after passed tonnage 500 mln tons. The appearance of dynamical recrystallization initial stages is marked after the passed tonnage 1000 mln tons. It is shown that the operation of steel rails is accompanied by full fractures in surface layers with lamellar pearlite grains and the formation of ferrite–carbide mixtures with nanosized particles. The deformation of steel increases the densities of scalar and excess dislocations, the curvature–torsion values of the crystal lattice, and the amplitudes of internal stress fields. The possible mechanisms of established regularities are discussed. It is noted that two competitive processes can take place during rails long term operation: 1. Process of cutting of cementite particles followed by their carrying out into the volume of ferrite grains or plates (in the structure of pearlite). 2. Process of cutting, the subsequent dissolution of cementite particles, transition of carbon atoms to dislocations (into Cottrell atmospheres), transition of carbon atoms by dislocations into volume of ferrite grains or plates followed by repeat formation of nanosize cementite particles.
Abstract: The energy characteristics of interaction of hydrogen impurity with ½<110> edge dislocation in Pd and Ni were calculated by the method of molecular dynamics. It is shown that the dislocation is effective trap for hydrogen. At the same time the dislocation jogs increases its sorption capacity with respect to hydrogen, but reduces the diffusion mobility of hydrogen along the dislocation. The diffusion of hydrogen atoms in the dislocation region occurs mainly along the dislocation core. The energy of hydrogen migration along the dislocation, as our calculations have shown, is almost two times lower than in a defect-free crystal.
Abstract: In this research core-shell Cu@Si nanoparticles were obtained through evaporation of elemental precursors by a high-powered electron beam. The structures of the particles were investigated in order to elucidate their mechanisms of formation. The thermal stability of the particles was studied with the help of molecular dynamics calculations. The parameters of the thermal stability of the composite nanoparticles Cu@Si with different size were determined. It was concluded that with the temperature increasing the diffusion of copper atoms on the surface begins, leading to a reversal of the structure and the formation of particles having a particle type Si@Cu.