Molecular Dynamics Modeling of Piezoelectric Boron Nirtride Nanotubes

Conduct a systematic computational study on the physical and electro-mechanical properties of Boron Nitride Nanotubes (BNNTs) to evaluate their functional performance as dependent on their atomic structure.

Boron-nitride nanotubes (BNNTs) exhibit electroactive behavior in response to mechanical deformation, but the origin of this phenomenon is not well understood. Our goal is to explain how atomic scale structural changes produce macroscopically observable electrical behavior. We are developing and validating a new interatomic potential for use in molecular dynamics simulations aimed at systematically exploring the nature of the electo-mechanical coupling observed in this material.

Specific outcomes from this work will be a validated BN interatomic potential that incorporates the physical effects required to correctly represent the electroactive properties of BNNTs and a mechanistic understanding of how their atomic structure couples to an external electric field. Achieving this will permit the development of lightweight structural sensors/actuators for IVHM in extreme environments with previously unachievable combinations of strength, toughness, and thermal stability.