Discussion on the structural origins of the fracture toughness and hardness changes in rapidly quenched borosilicate glasses: a molecular dynamics study

Understanding radiation effects in nuclear glasses is important in order to assess their long term behaviour in a geological repository. In this paper, the results obtained by classical molecular dynamics about the mechanical properties of a simplified SiO2 - B2O3 - Na2O glass with the same molar proportions as in the real French nuclear glass were reviewed. A pristine and a disordered structure, representative of the irradiated one, were prepared in order to address the question of the radiation effects on the fracture toughness and hardness. In a first step, fracture simulations were performed to compare the atomistic mechanisms in the pristine and disordered glasses. In a second step, nanoindentation was simulated using a diamond tip and again the pristine and disordered glass behaviors were compared. The depolymerisation associated to the glass disordering, in particular the increase of the tri-coordinated boron concentration relative to the tetra-coordinated boron concentration improves the fracture resistance by favouring the plastic flows. On the contrary, the swelling of the disordered glass limits the fracture resistance by facilitating the cavity formation. The first effect is dominant in the case of the glass investigated here because, experimentally, the fracture toughness increases after irradiation. Concerning the hardness, both the decrease of the boron coordination in parallel with non-bridging oxygen formation and free volume accumulation lead to a hardness decrease because the more disordered and open structure facilitates the tip penetration. (C) 2014 The Authors. Published by Elsevier Ltd.