The Alloy Theoretic Automated Toolkit: A User Guide

TL;DR

The Alloy Theoretic Automated Toolkit (ATAT) simplifies the calculation of alloy thermodynamic properties from first-principles by automating decision rules and integrating various computational methods, making it accessible to researchers.

Contribution

This paper introduces a user-friendly guide for ATAT, a toolkit that automates complex alloy thermodynamic calculations from first-principles.

Findings

Automates alloy thermodynamic property calculations

Integrates Structure Inversion Method with Monte Carlo simulations

Provides a high-level interface for researchers

Abstract

Although the formalism that allows the calculation of alloy thermodynamic properties from first-principles has been known for decades, its practical implementation has so far remained a tedious process. The Alloy Theoretic Automated Toolkit (ATAT) drastically simplifies this procedure by implementing decision rules based on formal statistical analysis that frees the researchers from a constant monitoring during the calculation process and automatically "glues" together the input and the output of various codes, in order to provide a high-level interface to the calculation of alloy thermodynamic properties from first-principles. ATAT implements the Structure Inversion Method (SIM), also known as the Connolly-Williams method, in combination with semi-grand-canonical Monte Carlo simulations. In order to make this powerful toolkit available to the wide community of researchers who could benefit from it, this article present a concise user guide outlining the steps required to obtain thermodynamic information from ab initio calculations.