Interatomic Potential Generation
From EVOCD
Contents |
Objectives
- 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.
Instructions
MPC Guide
- Refer to this guide for the MEAM potential calibration tool.
Installation Files
- 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/
DFT Results
- Four items need to be upscaled from the electronic scale to the nanoscale:
- Equilibrium Lattice Constant
- Equilibrium Bulk Modulus
- Cohesive Energy
- Energy-Volume Curve
Fitting Strategy
- See this MEAM Parameter Fitting Strategy on the MPC overview page.
- Note that not all the information discussed in the strategy will be available for this homework.
- Get the best fit possible using what information in available from DFT calculations.
