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The difference between free surface energy and fracture toughness in amorphous silica is studied via multi-scale simulations. We combine the homogenization of a molecular dynamics fracture model with a phase-field approach to track and quantify the various energy contributions. We clearly separate free surface energy localized as potential energy on the surface and damage diffusion over a ca. 20 \r{A} range around the crack path. The plastic contribution is negligible. These findings, which clarify brittle fracture mechanisms in amorphous materials, align with toughness measurements in silica.

We performed molecular dynamics simulations of Zr$_{50}$Cu$_{50}$ metallic glass samples submitted to mechanical deformation at different strain rates. The simultaneous measurements of the stress-strain curve, and of the temperature evolution during the cyclic mechanical load, are used to determine the thermo-mechanical constitutive laws at the continuum scale. It is shown that plastic deformation acts as a heat source, but strong finite size effects affect the unfolding of shear bands and its related dissipation rate. Finally, a thermo-mechanical constitutive law is proposed to reproduce quantitavely self-heating processes at different scales.