Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization

Jesse M. Sestito, Michaela Kempner, Tequila A.L. Harris, Eva Zarkadoula, Yan Wang

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Scandium (Sc)-doped aluminum nitride (AlN) exhibits improved piezoelectric properties, which is favorable for sensor applications. Although many experimental studies exist to fine tune the material properties for design purposes, an atomistic level understanding of the structure-property (S-P) relationships is needed, which is the aim of this work. Molecular dynamics can be used to understand the S-P relationships. However, the limited availability of suitable force fields has been a major challenge for accurate property predictions. In this article, a robust force field calibration method using a scalable multi-objective Bayesian optimization approach is presented. Optimizations with three, six, and eight objectives are applied to calibrate aluminum scandium nitride force fields based on the piezoelectric characteristics, modulus of elasticity, and lattice parameters at different Sc-doped levels. The performances of the different force fields are compared, and the performance of the higher dimensional objective problems is discussed. The highly scalable molecular dynamics force field development method is successfully implemented, resulting in the creation of several aluminum scandium nitride molecular dynamics force fields for piezoelectric applications at varying Sc dope levels.

Original languageEnglish
Pages (from-to)3487-3497
Number of pages11
JournalJOM
Volume74
Issue number9
DOIs
StatePublished - Sep 2022

Funding

This work was supported in part by the National Science Foundation through grant CMMI-1663227, as well as the research cyberinfrastructure resources and services provided by the Partnership for an Advanced Computing Environment (PACE) at the Georgia Institute of Technology. EZ was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy.

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