The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

Abstract

We developed a software package that incorporates integrated computational materials engineering principles to enable rapid development of new state-of-the-art atomistic potentials for metal behavior driven by ab initio and experimental data. The software features hand-tuning abilities as well as automated calibration of parameters to flexible target properties. Molecular statics simulations of target properties are done using a built-in LAMMPS library module to boost performance. The potential calibration method is flexible and intuitive allowing users to quickly develop potentials for complex alloys capturing a wide variety of behaviors. We demonstrate the validity of the software and technique by calibrating a new robust Mg potential.