Inverse Design for Self-assembly of Materials with Targeted Mechanical Properties

Inverse design is a promising yet challenging approach to develop new materials. To create materials with new properties, several inverse approaches have been proposed to design building blocks for target structures. However, the relationship between a material's structure and its properties is often unknown for novel materials. This calls for the development of inverse approaches that can directly target materials properties without having to target structures as the intermediary. Here, we present an inverse-design approach for particles with interacting potentials to self-assemble crystal structures with targeted mechanical properties. We do so through a novel molecular dynamics implementation of the ‘digital alchemy’ inverse-design approach. We give examples in which model particles interact via isotropic pair potentials that are designed to yield structures with a desired bulk modulus. Our results demonstrate that we can directly target mechanical properties via inverse materials design, and that our algorithm can be generalized to other properties.