Two-Dimensional Molecular Dynamics Simulation for Studying of Grain Refinement

Abstract

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 of structure formation and grain growth (refinement) are shown by the example of change of loading scheme. It was shown that elongated grains which appear under plastic deformation can grow up even larger or be destroyed, depending on the direction of the applied maximal shear stresses.

Research on permeability of carbon nanotubes

“…Molecular dynamics methods are widely used in modern research for the purpose of simulating fluid motion in nanochannels [2,3] and when calculating the diffusion coefficient of nanoparticles [4][5][6][7], as well as their interactions with each other [8]. These same methods are used in studying diamond-like phases [9][10][11][12][13] and discrete breathers [14], in analyzing severe plastic deformation of media containing crystal grains [15], as well as in investigating permeability of ultra-thin films in the framework of Newtonian dynamics [16][17][18][19][20][21][22] and on the basis of quantum-mechanical models [23,24]. In this paper we research permeability of an open carboxylic nanotube for molecules and atoms of various substances in a gaseous state.…”

Interaction Between Hydrogen Molecules and a Closed Nanotube

“…The results of the comparative analysis of methane sorption by three different types of carbon nano-porous media (nanotubes, carbon fibre and silicon carbide) are given in the work [7]. In general, grapheme-like structures cause considerable interest [8][9][10][11][12][13][14] and for the purpose of studying them, classical approaches of molecular [15][16][17][18][19][20][21][22][23][24][25][26][27][28] and wave dynamics [29][30][31] are applied.…”

Studying One of the Problems of Wave Filtration

“…Additionally, if to note that the square of the wave function module is the density, integration of the nanoscopic Schrödinger equation allows finding the density distribution in front of, within and behind the barrier, and in the end, determining the transmission and reflection coefficients. Therefore, in recent years, there has been a number of works devoted to the use of this approach [16,17], which in the future can be successfully applied to study permeability of materials composed of grapheme-like structures [18][19][20][21][22][23][24].…”