Realizing the green transition requires not only materials with tailored functionalities, but also that we use less of these materials, which in turn requires that they can be designed to achieve a combination of high strength and toughness. However, this is particularly challenging in the case of disordered materials such as glasses that lack the crystalline defects that provide toughening and flaw insensitivity in crystalline solids such as metals.
A bottom-up understanding of the crack initiation and growth mechanisms is needed to improve the mechanical properties of disordered materials. To this end, long-time, large-scale atomistic simulations are needed. For example, this is important for making thinner oxide glasses for windows and displays, more reliable glassy electrolytes for solid-state batteries, and more damage-resistant membranes based on metal-organic framework glasses.
The proposed project will address this by performing classical, reactive, and ab initio molecular dynamics simulations of different disordered materials. Simulating the deformation and fracture mechanisms of materials with systematically varying compositions will allow us to reveal the interplay between chemical bonding, disorder, structural heterogeneity, and fracture mechanics.
This work will accelerate material development by identifying the best candidates for subsequent laboratory experiments.