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The Alloy Theoretic Automated Toolkit: A User Guide

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. 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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/S0364-5916(02)80006-2DOIUNSPECIFIED
http://www.sciencedirect.com/science/article/pii/S0364591602800062PublisherUNSPECIFIED
https://arxiv.org/abs/cond-mat/0212159arXivSubmitted version
ORCID:
AuthorORCID
van de Walle, A.0000-0002-3415-1494
Asta, M.0000-0002-8968-321X
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.
Funders:
Funding AgencyGrant Number
NSFDMR-0080766
Department of Energy (DOE) Office of Basic Energy SciencesDE-F502-96ER 45571
Issue or Number:4
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 Mar 2020 13:19

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