The 'native vacancy' and interstitial site for gas solubility in amorphous solid

Abstract

This paper presents a study of the large voids in amorphous alloys (AA) and the oxide glasses (OG) using molecular dynamic techniques. The voids found in the constructed models could play a role of the 'native vacancy' or the interstitial site accessible for noble gas atom. We found a large number of the native vacancies in the model FexB100-x of which the contribution is related to the correlation between the pre-exponential factor and the diffusion activation energy. In the case of model SiO2 the obtained number of possible sites accessible for the noble gas atoms is of correct order of magnitude as compared to experiment. Furthermore, the simulation reveals that the position of the 'first sharp diffraction peak' (FSDP) of silica determined on base of Elliott's model is also in good agreement with experiment. © 2010 Elsevier B.V. All rights reserved.