DFT Calculation of Physical Properties for Performance Comparison of Electrothermal Actuators Made of Polysilicon and FeAsNb Alloy

Abstract

In this work a finite element analysis was performed on a geometry of an electrothermal micro actuator, to predict their displacement under a voltage with different material, the first material is the base material polysilicon and the second is a new compound Half Heusler whose characteristics are computed employing full-potential linearized augmented-plane wave (FP-LAPW) relied on density functional theory (DFT) as embedded in Wien2K. We considered the generalized gradient approximation (GGA-WC), and we took advantage of both the Gibbs and BoltzTrap codes to determine the thermal and transport properties for Half Heusler. Also, we used the Slack formula to determine the lattice thermal conductivity of the complex FeAsNb. Our research demonstrates that when using our Half Heusler compound as the material, the actuator responds better than when using Polysilicon.