The Alloy Theoretic Automated Toolkit: A User Guide

By Axel van de Walle, Mark Asta, Gerbrand Ceder. 2002

1,307 citations recorded by the source corpus.

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.

Subfields: Biomedical Engineering, Materials Chemistry, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/edece901bb015b21e0587326bcff895935b65d5a

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Biomedical Engineering

1. Zi-kui Liu
2. Long-qing Chen
3. Stefano Curtarolo
4. Cormac Toher
5. Kenneth S. Vecchio
6. Yoav Lederer
7. Mark Asta
8. Yi Wang

In Materials Chemistry

1. Zi-kui Liu
2. Cormac Toher
3. Axel van de Walle
4. Kenneth S. Vecchio
5. Mark Asta
6. Stefano Curtarolo
7. Long-qing Chen
8. Yi Wang

In Mechanical Engineering

1. Zi-kui Liu
2. Stefano Curtarolo
3. Cormac Toher
4. Kenneth S. Vecchio
5. Yoav Lederer
6. Mark Asta
7. Yi Wang
8. Axel van de Walle

Citations in the corpus

• Efficient stochastic generation of special quasirandom structures (2013, methodology): “Finally, we describe the implementation of this scheme in the Alloy Theoretic Automated Toolkit (ATAT) [12–14], which is designed to minimize the amount of input information the user needs to specify and exploits natural avenues for efficient parallelization.”
• The search for high entropy alloys: A high-throughput ab-initio approach (2017, background): “The algorithm is validated with the binary and ternary configurations generated by the mmaps code of the ATAT package [64].”