50 research outputs found
Fracture Toughness of Silicate Glasses: Insights from Molecular Dynamics Simulations
Understanding, predicting and eventually improving the resistance to fracture
of silicate materials is of primary importance to design new glasses that would
be tougher, while retaining their transparency. However, the atomic mechanism
of the fracture in amorphous silicate materials is still a topic of debate. In
particular, there is some controversy about the existence of ductility at the
nano-scale during the crack propagation. Here, we present simulations of the
fracture of three archetypical silicate glasses using molecular dynamics. We
show that the methodology that is used provide realistic values of fracture
energy and toughness. In addition, the simulations clearly suggest that
silicate glasses can show different degrees of ductility, depending on their
composition.Comment: arXiv admin note: text overlap with arXiv:1410.291
Stretched Exponential Relaxation of Glasses at Low Temperature
The question of whether glass continues to relax at low temperature is of
fundamental and practical interest. Here, we report a novel atomistic
simulation method allowing us to directly access the long-term dynamics of
glass relaxation at room temperature. We find that the potential energy
relaxation follows a stretched exponential decay, with a stretching exponent
, as predicted by Phillips' diffusion-trap model. Interestingly,
volume relaxation is also found. However, it is not correlated to the energy
relaxation, but is rather a manifestation of the mixed alkali effect
Direct Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz
Concrete, a mixture formed by mixing cement, water, and fine and coarse
mineral aggregates is used in the construction of nuclear power plants (NPPs),
e.g., to construct the reactor cavity concrete that encases the reactor
pressure vessel, etc. In such environments, concrete may be exposed to
radiation (e.g., neutrons) emanating from the reactor core. Until recently,
concrete has been assumed relatively immune to radiation exposure. Direct
evidence acquired on Ar-ion irradiated calcite and quartz indicates, on the
contrary, that, such minerals, which constitute aggregates in concrete, may be
significantly altered by irradiation. Specifically, while quartz undergoes
disordering of its atomic structure resulting in a near complete lack of
periodicity, i.e., similar to glassy silica, calcite only experiences random
rotations, and distortions of its carbonate groups. As a result, irradiated
quartz shows a reduction in density of around 15%, and an increase in chemical
reactivity, described by its dissolution rate, similar to a glassy silica;
i.e., an increase of around 3 orders of magnitude. Calcite however, shows
little change in dissolution rates - although its density noted to reduce by
around 9%. These differences are correlated with the nature of bonds in these
minerals, i.e., being dominantly ionic or covalent, and the rigidity of the
mineral's atomic network that is characterized by the number of topological
constraints (n) that are imposed on the atoms in the network. The outcomes
are discussed within the context of the durability of concrete structural
elements formed with calcitic/quartzitic aggregates in nuclear power plants