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Published June 2009 | public
Journal Article

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

Abstract

A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicomponent multisublattice alloy systems, nonconfigurational sources of entropy (e.g. vibrational and electronic entropy), Special Quasirandom Structures (SQS) generation, tensorial cluster expansion construction and includes interfaces for multiple atomistic or ab initio codes. This paper presents an overview of these features geared towards the practical use of the code. The extensions to the cluster expansion formalism needed to cover multicomponent multisublattice alloys are also formally demonstrated.

Additional Information

© 2009 Elsevier Ltd. Received 7 October 2008; revised 14 December 2008; accepted 14 December 2008. Available online 1 January 2009. This research was supported by the US National Science Foundation through TeraGrid resources provided by NCSA and SDSC under grant TG-DMR050013N. The NSF Center for the Science and Engineering of Materials at Caltech supported the preparation of this manuscript. The author would like to thank: Mark Asta for supporting this effort while the author was at Northwestern; Gerd Ceder for supporting this effort while the author was at MIT; Yi Wang, who has contributed an efficient SQS generator; Dongwong Shin, who has contributed a list of useful lattices; Volker Blum, who provided a nice perl remake of the load checking utility ch1; Mayeul d'Avezac, who fixed a number of tricky compilation problems and identified a few bugs; Gautam Ghosh, who provided a utility to convert emc2 output files into a format suitable for the Thermocalc's Parrot module. He also suggested the inclusion of magnetic free energies based on [37]; Zhe Liu for his contributions to generalize the Stiffness vs. Length approach to include composition-dependence; Monodeep Chakraborty, Jürgen Spitaler, Peter Puschnig and Claudia Ambrosch-Draxl, who are developing an interface with WIEN2k; Ben Burton and Raymundo Arroyave, who helped debug the code and the documentation; Pratyush Tiwary, who proofread this manual. These faithful and patient users (and many others) have been crucial to help maintain and develop this toolkit.

Additional details

Created:
August 21, 2023
Modified:
October 19, 2023