Résumé
Understanding the fracture behavior of glasses at the atomic scale is of fundamental impor-tance for improving the mechanical properties of these materials. Using an interaction potentialthat has been parametrized via ab initio calculations [1,2], we have carried out molecular dy-namics simulations in order to investigate the influences of system size, sample geometry, andstrain rate on the fracture behavior of sodium silicate glasses. In contrast to earlier simulationstudies on fracture, in which the bulk glass sample has often been put directly under stress, wehave applied here uniaxial tension to a glass sample that has stress-free surfaces, i.e. we adopta setup that is close to the one used in experiments on fracture studies. Our results show thatthe used interatomic potential captures reasonably well the brittle fracture on the nanoscale ofsilica glass and the enhanced ductility when sodium oxide is added to the glass network. Wehave found that below a critical strain rate of around 0.5/ns the stress-strain curve remainsbasically unchanged. By investigating the formation, growth and coalescence of cavities in thestrained glass samples we find that in sodium silicate glasses the formation of cavities is beingmore pronounced than in silica glass. The analysis of atomic energy, local stress and strain, andatomic displacements have confirmed the presence and the development of mechanically weakzones in the glass network, resulting in paths along which the cracks advance.A. Carré, S. Ispas, J. Horbach, and W. Kob, ”Developing empirical potentials from ab initiosimulations: The case of amorphous silica,” Comput. Mater. Sci., vol. 124, pp. 323–334, Nov.2016.S. Sundararaman, L. Huang, S. Ispas, and W. Kob, ”New optimization scheme to obtain inter-action potentials for oxide glasses”, to be sumitted (2017)