Predicting piezoelectric effects in atomistic finite element simulations

As our ability to build ever smaller machines develops so does the need for simulation techniques that can accurately capture the behaviour of these nanocomponents. To empower designers, new simulation methods must be developed to allow for easy and fast iterations of designs. To this end we have sought to incorporate piezoelectric modelling within an atomistic finite element model of boron nitride nanotubes. The ability to capture these effects allows for the design of nano scale electromechanical devices. We built and tested the model by using it to calculate the piezoelectric tensor coefficients for armchair boron nitride nanotubes, subjected to an axial torsional loading and compared our values to those generated using density functional theory that are available in the literature.