Contact: Asst. Prof. Ivano E. Castelli, DTU Energy, ivca@dtu.dk
A metamaterial is a material engineered to show properties that are not found in its naturally occurring form. Metamaterials are made from assembling multiple elements, or building blocks, arranged in repeating patterns, generally at smaller scales than the phenomena they influence. Metamaterials thus derive their properties not only from the properties of the base materials (atoms and bonds), as for conventional compounds, but from their newly designed, well defined structures. A conventional material, for example, is compressed under pressure. A metamaterial, instead, could be designed to expand under the same conditions (as shown in the figure). During the last 20 years, metamaterials have shown manifold physical properties, from negative refractive index to chirality, from elasticity to non linearity and transport, and have been used for structural, electronic and acoustic applications. Despite the large potential, metamaterials have not been designed yet to improve electrochemical devices.
In this project, you will design building block based on carbon for metamaterials using quantum mechanical calculations in the framework of Density Functional Theory. The goal is to identify building blocks that have potential to be used as anode materials in Li-ion batteries to improve the storage capacity and charge properties of graphite. Properties like Li adsorption energy, Li coverage, and diffusion barriers will be descriptors to identify promising structures. Once that the building blocks have been identified, we will proceed to build a complex metamaterial using artificial intelligence tools.