THE STUDY IN DIFFUSION MECHANISM BY VORONOI POLYHEDRON IN SODIUM TETRA-SILICATE MELT

Molecular dynamic simulation is carried out for Sodium tetra-silicate (NS4) melt at 1873 K and pressure of 0.1 MPa. The diffusion mechanism of Na atoms is investigated in terms of Voronoi polyhedron around network former and displacement of Na atoms between them. The simulation shows that Na atoms are not uniformly distributed through polyhedrons, but they mainly gather in nonbridging oxygen (NBO) and free oxygen (FO) polyhedrons. More than 75.22% of total Na atoms are place in NBO polyhedrons, although the number of NBO polyhedrons is only 22.27%. The two motion types give mainly contribution to Na diffusion: hopping of isolated Na atom or collective displacement. During 150 ps, the system comprises two separate regions: Na-poor regions formed by Si-O subnets and Na-rich regions formed by O2 clusters. The two regions have strongly different chemical composition, the density of Na atoms as well as motion type of Na atoms.

Structural evidence of complex formation in liquid Pb–Te alloys

The former analysis of the structural data in liquid Pb–Te alloys, based on the neutron diffraction measurements for this system, was insufficient to obtain the microscopic and spatial configurations in this system. In order to obtain these configurations, we have newly analyzed by using the Reverse Monte Carlo simulations and the method of Voronoi polyhedron. The partial structure factors {S}_{ij}(Q) and thereby {g}_{ij}(r) are newly estimated by using the former data of neutron diffraction measurements, which are now exactly reproduced by the obtained total structure factors S(Q). From these results, it is concluded that the liquid Pb0.5Te0.5 is spatially configured by the mixture of some sorts of covalent-type formation of PbTe molecules and dissociated Pb and/or Te ions with conduction electrons, which result is completely consistent with results of electrical resistivity measurements and also with the thermodynamic analysis.

Using of the Averaged Voronoi Polyhedron for the Equiaxed Solidification Modeling

For the characterization of the equiaxed polycrystalline structure the Dirichlet tessellation is often used. The results of this space decomposition Voronoi polyhedrons are convex but not necessarily bounded. Size, volume and other characteristics of these bodies are the random variables. Parameters of theAveraged Voronoi Polyhedronare used in the presented paper for the modeling of the diffusion controlled peritectic transformation. Proposed model takes into account decreasing of the transformation interface surface in the remote regions of the diffusion field due to the probabilistic grains impingements. The results of the modeling are compared with the microstructure of the Pb-32 wt.% Bi alloy and thermal analysis results.

Voronoi polyhedra probing of hydrated OH radical

Voronoi polyhedron method is employed to extract the smallest volume shared by ˙OH radical in liquid water at the biologically important temperature (37 °C). The 3D-visualization and the probability distributions of the metric and topological properties of ˙OH solvation cage are provided.

MICROSTRUCTURAL EVOLUTION OF SiC DURING MELTING PROCESS

Microstructural evolution of SiC during melting process is simulated with Tersoff potential by using molecular dynamics. Microstructural characteristics are analyzed by radial distribution function, angle distribution function and Voronoi polyhedron index. The results show that the melting point of SiC with Tersoff potential is 3249 K. Tersoff potential can exactly describe the changes of bond length, bond angle and Voronoi clusters during the process of melting. Before melting, the length of the C – C bond, Si – Si bond and Si – C bond is 3.2, 3.2 and 1.9 Å, respectively. The bond angle distributes near the tetrahedral bond angle 109°, and the Voronoi clusters are all (4 0 0 0) tetrahedron structures. After melting, the C – C bond and Si – Si bond are reduced, while the Si – C bond is almost unchanged. The range of bond angle distribution is wider than before, and most of the (4 0 0 0) structures turn into three-fold coordinated structures, (2 3 0 0), (0 6 0 0) and (2 2 2 0) structures. The simulation results clearly present the microstructural evolution properties of SiC during the melting process.

Application of Averaged Voronoi Polyhedron in the Modelling of Crystallisation of Eutectic Nodular Graphite Cast Iron

The study presents a mathematical model of the crystallisation of nodular graphite cast iron. The proposed model is based on micro- and macromodels, in which heat flow is analysed at the macro level, while micro level is used for modelling of the diffusion of elements. The use of elementary diffusion field in the shape of an averaged Voronoi polyhedron [AVP] was proposed. To determine the geometry of the averaged Voronoi polyhedron, Kolmogorov statistical theory of crystallisation was applied. The principles of a differential mathematical formulation of this problem were discussed. Application of AVP geometry allows taking into account the reduced volume fraction of the peripheral areas of equiaxial grains by random contacts between adjacent grains. As a result of the simulation, the cooling curves were plotted, and the movement of "graphite-austenite" and "austenite-liquid” phase boundaries was examined. Data on the microsegregation of carbon in the cross-section of an austenite layer in eutectic grains were obtained. Calculations were performed for different particle densities and different wall thicknesses. The calculation results were compared with experimental data.