HPC MSU

Publication Abstract

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

Barrett, C. D., & Carino, R.L. (2016). The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales. Integrating Materials and Manufacturing Innovation. SpringerOpen. 5(9), 1-15. DOI:10.1186/s40192-016-0051-6.

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.