Théorique, numérique
Although studied for decades, glass ageing remains an open question. Whether it's a question of their failure under mechanical loading exceeding their mechanical strength, or of their limited durability induced by their reactivity in an aggressive chemical environment, the complex mechanisms at the origin of glass aging are not fully understood and could reveal some surprises. These mechanisms are crucial to a wide range of industrial applications, from the design of structural glasses for the building industry to the synthesis of biomaterials for tissue engineering. It is therefore essential to explore the interactions between glass and water at the finest scales! The aim of the project is to establish a reliable tool for the numerical simulation of glass with atomic resolution. The tool should enable us to generate a glass structure with an adaptable chemical composition (silica, borosilicate, metallic, bioglass, etc.) and then hydrate it. The simulation tool will be based on existing tools: (i) reliable interatomic potentials obtained at the quantum scale to establish interactions between atoms, and (ii) an optimized molecular dynamics simulator (LAMMPS). Once the tool has been established, parallelized simulations of cracking under mechanical loading will be carried out on high-performance computers. The simulations' data will enable us to investigate situations where water could actually reinforce the glass's mechanical properties.