2002/12/01 by A. van de Walle, M. Asta, G. Ceder · 6 citations
Engineering · Materials Science · Physics and Astronomy · #Advanced Materials Characterization Techniques #Alloy #Formalism (music) #High Temperature Alloys and Creep #Machine Learning in Materials Science #Monte Carlo method #Process (computing) #Thermodynamic process #User interface #cond-mat.mtrl-sci #cond-mat.stat-mech
paper · pdf · doi:10.1016/s0364-5916(02)80006-2
published as Calphad 26, 539-553 (2002) · 15 pages, 4 figures
openalex publication_date 2002/12/01 · arxiv created 2002/12/06 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.