(764d) 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 material properties without specific structural constraints. 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 that extends statistical ensembles to include variation in ‘alchemical’ degrees of freedom describing particle attributes. 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 our algorithm can be generalized to other properties.