van de Walle, A. and Asta, M. and Ceder, G. (2002) The Alloy Theoretic Automated Toolkit: A User Guide. CALPHAD - Computer Coupling of Phase Diagrams and Thermochemistry, 26 (4). pp. 539-553. ISSN 0364-5916. doi:10.1016/S0364-5916(02)80006-2. https://resolver.caltech.edu/CaltechAUTHORS:20111031-151612355
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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.
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Additional Information: | © 2003 Elsevier Science Ltd. Received 31 August 2002; Available online 31 July 2003. This work was supported by the NSF under program DMR-0080766 and by the U.S. Department of Energy. Office of Basic Energy Sciences, under contract no. DE-F502-96ER 45571. | ||||||||||||
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Issue or Number: | 4 | ||||||||||||
DOI: | 10.1016/S0364-5916(02)80006-2 | ||||||||||||
Record Number: | CaltechAUTHORS:20111031-151612355 | ||||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20111031-151612355 | ||||||||||||
Official Citation: | A. van de Walle, M. Asta, G. Ceder, The alloy theoretic automated toolkit: A user guide, Calphad, Volume 26, Issue 4, December 2002, Pages 539-553, ISSN 0364-5916, 10.1016/S0364-5916(02)80006-2. | ||||||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||
ID Code: | 27534 | ||||||||||||
Collection: | CaltechAUTHORS | ||||||||||||
Deposited By: | Tony Diaz | ||||||||||||
Deposited On: | 01 Nov 2011 21:19 | ||||||||||||
Last Modified: | 09 Nov 2021 16:49 |
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