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Of all publications in the section: 9
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Article
Priezjev N. Computational Materials Science. 2019. Vol. 168. P. 125-130.

Using molecular dynamics simulations, we investigate the effect of uniaxial elastostatic compression on the potential energy, structural relaxation, and mechanical properties of binary glasses. We consider the three-dimensional Kob-Andersen binary mixture, which was initially cooled from the liquid state to the glass phase with a slow rate at zero pressure. The glass was then loaded with a static stress at the annealing temperature during extended time intervals. It is found that the static stress below the yielding point induces large-scale plastic deformation and significant rejuvenation when the annealing temperature is smaller than a fraction of the glass transition temperature.  By contrast, aging effects become dominant at sufficiently small values of the static stress and higher annealing temperatures.  The mechanical tests after the elastostatic compression have shown that both the elastic modulus and the yield stress decrease in rejuvenated samples, while the opposite trend was observed for relaxed glasses.  These results might be useful for the thermomechanical processing of metallic glasses with optimized mechanical properties.

Added: May 2, 2019
Article
Popov A., Lebedeva I., Knizhnik A. et al. Computational Materials Science. 2014. Vol. 92. P. 84-91.

The interaction and tunneling conductance between oppositely located ends of coaxial carbon nanotubes are studied by the example of two (11, 11) nanotubes with open ends terminated by hydrogen atoms. The Green function formalism is applied to determine the tunneling current through the nanotube ends as a function of the distance between the ends, relative orientation of the nanotubes and voltage applied. The energy favorable configuration of the coaxial nanotubes is obtained by the analysis of their interaction energy at different distances between the nanotube ends and angles of their relative rotation. Using these calculations, a general scheme of the force sensor based on the interaction between ends of coaxial nanotubes is proposed and the relation between the tunneling conductance and measured force is established for the considered nanotubes. The operational characteristics of this device as a magnetic field sensor based on measurements of the magnetic force acting on the coaxial nanotubes filled with magnetic endofullerenes are estimated.

Added: Oct 17, 2016
Article
Priezjev N. Computational Materials Science. 2018. Vol. 153. P. 235-240.

The effect of cyclic loading on relaxation dynamics and mechanical properties of metallic glasses is studied using molecular dynamics simulations. We consider the Kob-Andersen three-dimensional binary mixture rapidly cooled across the glass transition and subjected to thousands of tension-compression cycles in the elastic range.  It was found that during cyclic loading at constant pressure, the system is relocated to progressively lower levels of the potential energy, thus promoting greater densification and higher strength. Furthermore, with increasing stress amplitude, the average glass density increases and the minimum of the potential energy becomes deeper, while the elastic modulus is reduced. The typical size of clusters of atoms with large nonaffine displacements becomes smaller over consecutive cycles, which correlates with the gradual decrease in the potential energy. These results are important for thermomechanical processing of metallic glasses with improved mechanical properties.

Added: Apr 20, 2018
Article
Priezjev N., Makeev M. Computational Materials Science. 2018. Vol. 150. P. 134-143.

The evolution of porous structure and mechanical properties of binary glasses under tensile loading were examined using molecular dynamics simulations.   We consider vitreous systems obtained in the process of phase separation taking place after a rapid isochoric quench of a glass-forming liquid to temperatures below the glass transition point. The porous structure in undeformed samples varies from a connected porous network to a random distribution of isolated pores with increasing average density.  We find that the elastic modulus follows a power-law dependence on the average glass density and the pore size distribution at small strain remains nearly the same as in quiescent samples.  Upon further loading, the pores become significantly deformed and coalesce into larger voids that leads to formation of system-spanning empty regions associated with failure of the material.

Added: Apr 2, 2018
Article
Priezjev N., Makeev M. Computational Materials Science. 2019. Vol. 156. P. 376-384.

The time evolution of the pore size distributions and mechanical properties of amorphous solids at constant pressure is studied using molecular dynamics simulations. The porous glasses were initially prepared at constant volume conditions via a rapid thermal quench from the liquid state to the glassy region and allowing for simultaneous phase separation and material solidification. We found that at constant pressure and low temperature, the porous network becomes more compact and the glassy systems relocate to progressively lower levels of the potential energy. Although the elastic modulus and the average glass density both increase with the waiting time, their dependence is described by the power-law function with the same exponent. Moreover, the results of numerical simulations demonstrated that under tensile loading at constant pressure, low-density porous samples become significantly deformed and break up into separate domains at high strain, while dense glasses form a nearly homogeneous solid material.

Added: Aug 14, 2018
Article
Priezjev N., Liu Q. Computational Materials Science. 2019. Vol. 161. P. 93-98.

We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive binary mixture, which is annealed from the liquid to the glassy state with various cooling rates and then either aged at constant temperature or subjected to thermal treatment. We found that in comparison to aged samples, thermal cycling with respect to a reference temperature of approximately half the glass transition temperature leads to more relaxed states with lower levels of potential energy.  The largest energy decrease was observed for rapidly quenched glasses cycled with the thermal amplitude slightly smaller than the reference temperature. Following the thermal treatment, the mechanical properties were probed via uniaxial tensile strain at the reference temperature and constant pressure.  The numerical results indicate an inverse correlation between the levels of potential energy and values of the elastic modulus and yield stress as a function of the thermal amplitude.

Added: Nov 6, 2018
Article
Priezjev N. Computational Materials Science. 2018. Vol. 150. P. 162-168.

Non-equilibrium molecular dynamics simulations are performed to investigate the dynamic behavior of three-dimensional binary glasses prepared via an instantaneous quench across the glass transition. We found that with increasing strain amplitude up to a critical value, the potential energy approaches lower minima in steady state, whereas the amplitude of shear stress oscillations becomes larger. Below the yielding transition, the storage modulus dominates the mechanical response, and the gradual decay of the potential energy over consecutive cycles is accompanied by reduction in size of transient clusters of atoms with large nonaffine displacements. In contrast, above the yield strain, the loss modulus increases and the system settles at a higher level of potential energy due to formation of a system-spanning shear band after a number of transient cycles.

Added: Mar 26, 2018
Article
Lebedeva I. V., Popov A. M., Knizhnik A. A. et al. Computational Materials Science. 2015. Vol. 109. P. 240-247.

The telescopic contact between graphene layers with a dielectric spacer is considered as a new type of graphene-based nanoelectronic devices. The tunneling current through the contacts with and without an argon spacer is calculated as a function of the overlap length, stacking of the graphene layers and voltage applied using non-equilibrium Green function formalism. A negative differential resistance (similar to semiconductor tunnel diode) is found with the peak to valley ratio up to 10 and up to 2 for the contacts without any spacer and with the argon spacer, respectively. The capacitance of the contacts between the graphene layers with the argon spacer is calculated as a function of temperature taking into account the quantum contribution. The related RC time constant is estimated to be about 3 ps, which allows elaboration of fast-response nanoelectronic devices. The possibility of application of the contacts as memory cells is discussed.

Added: Oct 22, 2015
Article
Bhattarai B., Priezjev N. Computational Materials Science. 2018. Vol. 143. P. 497-504.

The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via an array of spherical nanoparticles with controlled wettability. We find that in the absence of an external pressure, the liquid interface is flat and its location relative to the solid substrate is determined by the particle size and the local contact angle. With increasing pressure on the liquid film, the interface becomes more curved and the three-phase contact line is displaced along the spherical surface but remains stable due to re-entrant geometry. It is demonstrated that the results of molecular dynamics simulations for the critical pressure of the Cassie-Baxter wetting state agree well with the estimate of the critical pressure obtained by numerical minimization of the interfacial energy.

Added: Dec 6, 2017