Interatomic Potential Generation

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< Homework 1 Overview

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.
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