Tutorial

This tutorial serves as a hands-on introduction to icet and provides an overview of its key features. The objective is to predict the phase diagram of the Ag–Pd alloy, which is based on the FCC crystal structure. In this context, the following sections demonstrate how to construct, validate, and sample cluster expansions as well as to analyze the thus obtained data to generate a phase diagram.

The scripts and database that are required for this tutorial can be downloaded as a single zip archive. To this end, run the following command from the command line:

curl -O https://icet.materialsmodeling.org/tutorial.zip
unzip tutorial.zip

Building a cluster expansion

The first part of this tutorial concerns constructing, validating, and analyzing a cluster expansion.

• Constructing a cluster expansion
• Comparison with target data
• Enumerating structures
• Analyzing ECIs

Sampling a cluster expansion

The second part of this tutorial addresses sampling the cluster expansion constructed above using Monte Carlo simulations and the analysis of these results.

• Monte Carlo simulations
• Analyzing Monte Carlo simulations