Introduction

First-principles calculations of alloy thermodynamic properties have been successfully employed in a variety of contexts for metallic, semi-conductor and ceramic systems, including the computation of: composition-temperature phase diagrams, thermodynamic properties of stable and metastable phases, short-range order in solid solutions, thermodynamic properties of planar defects (including surfaces or antiphase and interphase boundaries), and the morphology of precipitate microstructures [6,5,28,29,26,3,1].

Although the formalism that allows the calculation of thermodynamic properties from first principles has been known for decades [6,5,28], its practical implementation remains tedious. These practical issues limit the accuracy researchers are able to obtain without spending an unreasonable amount of their time writing input files for various computer codes, monitoring their execution and processing their output. These practical difficulties also limit the community of researchers that use these methods solely to those that possess the necessary expertise to carry out such calculations.

The Alloy Theoretic Automated Toolkit (ATAT) [23] drastically simplifies the practical use of these methods by implementing decision rules based on formal statistical analysis that free 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 thermodynamic properties from first principles. In order the make this powerful toolkit available to the wide community of researchers who could benefit from it, this article present a concise user guide to this toolkit.

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