Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2002-12-06
Calphad 26, 539-553 (2002)
Physics
Condensed Matter
Statistical Mechanics
15 pages, 4 figures
Scientific paper
10.1016/S0364-5916(02)80006-2
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.
Asta Mark
Ceder Gerbrand
de Walle Axel van
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