|About this Abstract
||2021 TMS Annual Meeting & Exhibition
||Ceramic Materials for Nuclear Energy Research and Applications
||Molecular Dynamics Investigations of AlN-based Piezoelectric Ceramics under Irradiation
||Michael Kempner, Jesse Sestito, Eva Zarkadoula, Yan Wang
|On-Site Speaker (Planned)
Material degradation due to irradiation is a challenge in nuclear applications, including structural materials and materials used as transducers for sensing applications. Therefore, materials for such applications require good radiation response, while maintaining their piezoresponse. Aluminum nitride (AlN) has good piezoelectric properties which make it useful in sensor and actuator applications. Recently, scandium (Sc) doping was shown to increase the piezoelectric coefficient of AlN. However, the piezoelectric properties of Sc-doped aluminum nitride (Al1-xScxN) under irradiation have yet to be investigated at an atomistic level through molecular dynamics (MD) simulations. In this research, an Al1-xScxN force field is generated by including Sc in an existing AlN force field. The new force field is calibrated based on both the modulus of elasticity and piezoelectric coefficient by using a multi-objective Bayesian optimization approach. The defect production and the effects of irradiation on the piezoresponse of AlN and Al1-xScxN are examined using MD simulations.