David Mrdjenovich Rose Hills
Arranging Atoms: Relating Crystal Structure to Dielectric and Piezoelectric Response
Throughout human history, advances in materials science have heralded new periods of technological advancement, from the stone to the modern silicon age. By harnessing newfound computational power, it is now possible to design materials on the atomic scale and accurately predict their properties, based solely on the knowledge of their structure and composition. Such flexibility has allowed for the systematic, high-throughput computational characterization of materials.
Focusing on calculated dielectric and piezoelectric response, this study will investigate the connection between materials’ fundamental crystal structure and their overall performance. Over two-thousand distinct crystals will be analyzed using various statistical techniques, with the end goal of establishing criteria for predicting future high-performing materials based solely on their structure. Such criteria have the potential to greatly accelerate the discovery of stronger dielectric and piezoelectric materials, with large potential impact across many disciplines, most notably, integrated circuit development.