Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A)

MF Horstemeyer and JM Hughes and N Sukhija and WB Lawrimore and S Kim and R Carino and MI Baskes, JOM, 67, 143-147 (2015).

DOI: 10.1007/s11837-014-1244-0

This article provides a sequential calibration methodology for correlating the Modified Embedded Atom Method (MEAM) potential parameters to lower length scale calculation results or experimental data. We developed a graphical interactive MATLAB program called the MEAM Potential Calibration (MPC) tool that provides an interface with the large-scale atomistic/molecular massively parallel simulator. The MPC tool supports a rigorous yet fairly simple calibration methodology for determining the MEAM potential parameters. A pure aluminum system is used as an example to demonstrate the bridging methodology; however, the tool can be used for any material.

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