Spatial distribution of cations through Voronoi polyhedrons and their exchange between polyhedrons in sodium silicate liquids

The Characteristics of Structural Properties and Diffusion Pathway of Alkali in Sodium Trisilicate: Nanoarchitectonics and Molecular Dynamic Simulation

“…Therefore, sodium trisilicate (Na 2 O∙3SiO 2 ) has various anomalous properties which are essential for industrial applications, ceramics, metallurgy, and glass technologies, as well as for understanding the fundamentals of minerals [ 3 , 4 , 5 ]. Na 2 O∙3SiO 2 has been extensively studied using experimental methods such as photoelectron spectroscopy [ 6 ], X-ray diffraction [ 4 , 7 ], in situ Raman spectroscopy, and elastic neutron scattering [ 8 ], along with various simulation techniques [ 9 , 10 , 11 , 12 ]. Nesbitt et al have characterized two types of network oxygen in sodium silicate: three-fold-coordinated BO-Na and two-fold-coordinated Si-O-Si [ 6 ].…”

“…The nanoarchitectonics and molecular dynamics (MDs) simulation can provide more detailed information about both the microstructural properties and diffusion mechanisms at the atom level to develop functional materials ( Figure 1 ). The results of MDS found that in sodium silicate, the extent of polymerization reduces from pure SiO 2 to 2Na 2 O∙SiO 2 [ 9 , 10 , 11 , 12 ]. Alongside the BO/NBO ratio and polymerization extent, other factors such as the bond length, bond angle, coordination number, distribution of ring sizes, and distribution of void sizes are also utilized to examine the structure at short- and mid-range scales.…”

On Structural Rearrangements during the Vitrification of Molten Copper

“…Spatial distributions and displacement analysis through and between Voronoi polyhedrons are widely used to reveal structural changes in various materials in wide ranges of temperature and composition utilising molecular dynamic (MD) simulations [1,2]. The Voronoi polyhedrons are constructed using tessellations (honeycombs)-atomic centred polyhedrons which are regular or semiregular polyhedrons in crystalline materials and irregular polyhedrons in amorphous materials which are characterised by topological disorder.…”