MEAM Parameter Fitting Strategy

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Overview

This strategy is a suggested order of operations for fitting a MEAM potential using the MEAM Parameter Calibration (MPC) tool.

Step 1

• Choose a material in the "Library entry" as a starting point. Import an energy-volume curve obtained from a lower length scale calculation (electronics structures) or from experiment. Right click "Dataset" and pick "Generate a dataset using Rose function."

Step 2

• Set the following values for your material from lower length scale calculations or from experiments.
  • Equilibrium Lattice Constant
  • Equilibrium Bulk Modulus
  • Cohesive Energy

Step 3

• Set b0 equal to alpha
• Vary attrac and repulse until good agreement between the ends of the curves is obtained.

Step 4

• Import equilibrium BCC energy and vary b0 until the minimum on a BCC energy vs b0 curve is reached.

Step 5

• Import a Generalized Stacking Fault Energy GSFE curve obtained from a lower length scale calculation or from experiment.
• Vary t3 until a minimum on a stacking fault energy (SFE) vs t3 curve is obtained.

Step 6

• Import shear elastic constants and vary t2 and b2 to manipulate the energy volume curve.

Step 7

• Import vacancy formation energy for the material in question and vary t1 to manipulate the energy volume curve fit.

Step 8

• Iteratively set asub to some value and vary b1 and b3 changing the GSFE curve until good agreement is achieved.