DMREF: COUPLED: Computation Of Undiscovered Piezoelectrics and Linked Experiments for Design

Colorado School Of Mines, Golden CO

Investigators

Abstract

NON-TECHNICAL: Piezoelectric materials convert between electrical and mechanical energies and are critical components of many modern amenities, including ultrasound, wireless communication, innumerable sensors, and energy harvesters. Designers of piezoelectric devices today are forced to select either simple materials with moderate performance or complex alloys that have been empirically optimized over decades for unrelated applications. Instead of the historical trial-and-error approach focused primarily on a single class of high strain materials, this project will use emerging high-throughput computation and experimental techniques to enable discovery and design of new high-performance piezoelectric materials relevant across all use scenarios with an initial focus on nitride alloys. By developing and providing an openly-accessible database of both calculated and measured material properties, this project will invert the entire process of piezoelectric materials selection and design. An international industrial advisory board will help to ensure relevance and accelerate deployment of new materials across multiple industries. The project will train members of the next generation workforce in the innovative mindset that with the right tools and approaches, new material development can take months rather than decades. TECHNICAL: One attraction of piezoelectrics is their utility across a huge variety of applications, but in many cases, the materials parameters corresponding to optimal performance in one application space share little with those needed for other applications. Computational methods based on density functional theory (DFT) can now calculate materials properties such as elastic compliance, static permittivity, piezoelectric coefficients, and electromechanical coupling factors, and these calculations can be combined with emerging high-throughput screening methods. Using high-throughput fabrication, characterization, and measurement capabilities as well as the mathematical tools to guide design and quantify uncertainty, this project will develop an openly accessible database of calculated and measured piezoelectric properties. These data will also be converted to useful information via a web portal consisting of searchable parameter sets as suggested by a (no-fee) international industrial Advisory Board. This project will couple high-throughput simulation and experimental techniques to enable discovery and design of new high-performance piezoelectric materials relevant across all use scenarios with an initial focus on nitride alloys. The field of nitride piezoelectrics is perfect for demonstrating the promise of materials design because appropriate computational tools already exist, decades of empirical results in oxide piezoelectrics can guide work within the enormous white space of opportunity, and existing and emerging commercial applications are poised for rapid adoption.