Interatomic Potential Generation
- Fit the modified embedded atom method (MEAM) model and generate a new MEAM potential for aluminum by using the property values obtained from the DFT results.
- Import DFT results into the MEAM Parameter Calibration (MPC) tool and fit the energy-volume curve.
- Refer to this guide for the MEAM potential calibration tool.
- The guide mentioned above requires MATLAB codes to be downloaded and installed. These files will be located in /cavs/general/Projects/ICME_2015/Homework_1/MPC/
- Four items need to be upscaled from the electronic scale to the nanoscale:
- Equilibrium Lattice Constant
- Equilibrium Bulk Modulus
- Cohesive Energy
- Energy-Volume Curve