Dense-random-packed models

We consider first the simulation of the atomic structure of vitreous silica because the majority of the simulations of amorphous oxides were done for this material. Some of these have simulated the formation of the vitreous silica surface in a very detailed fashion. Furthermore, the methods developed for the simulation of vitreous silica and its surface may be used with some modifications for other amorphous oxides. Subsequently, we consider less detailed methods of simulation of amorphous oxide surfaces which are not limited to Si02 but can be applied to various oxides. Finally the least detailed but the most general model - the Bernal surface (BS) - represents the atomic arrangement at the surface of any amorphous oxide (most important for physical adsorption) by the dense random packing of hard spheres. 

An even more general and correspondingly less detailed atomic model of amorphous oxide surfaces has been called the Bernal surface (BS)[3, 21]. It is based upon the fact that many oxides and halides can be regarded as close-packed arrays of large anions with much smaller cations occupying interstitial (usually tetrahedral or octahedral) positions (see., e.g. Ref. [4]). In line with this point of view, the BS is a surface of a collection of dense randomly packed hard spheres, a sphere representing an oxide anion. The cations in interstitial positions between hard spheres are excluded from the simulation since they do not attract adsorbed molecules due to their small polarizability. Thus only the atomic structure of the oxide ions is considered. This is called the Bernal structure and has been used for modelling simple liquids and amorphous metals [15]. 

In studying the structure of liquids, the model of dense random packing (DRP-model) suggested by Bernal [6.7] played an important role. In this model determined by the algorithm of the structure formation from spheres interacting according to some law), the correlations in the mutual location of atoms rapidly decrease with distance and the cybotaxis or crystallite orderings are absent. 

In the literature several models have been described in which amorphous alloys are, considered to be relatively stable if certain requirements are fulfilled. In many of the alloys Aj that can be obtained in the amorphous state there is a substantial difference in size between the metallic radii of the components (r > rg). In addition, the composition of many amorphous alloys made by means of liquid quenching is close to X = 0.2. This led Polk (1970) to propose a stability criterion for amorphous alloys in which the size difference in atomic radii and the asymmetry in composition is of prime importance. This stability criterion is based on the possibility of obtaining a higher packing density when the holes available in the dense random packing of the larger A atoms are filled by the smaller B atoms. In recent years it has... 

A substantial amount of effort has been spent on finding model descriptions of the atomic scale structure of amorphous alloys. Such three-dimensional models have attempted to provide concrete though idealized pictures of the arrangements of the atoms that go beyond the information that can usually be obtained from experimental radial distribution functions. The most prominent among them are microcrystalline and cluster models, and models based on the dense random packing of hard spheres (DRPHS). 

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