Physics – Condensed Matter – Materials Science
Scientific paper
2009-06-08
Calphad Journal 33, 266 (2009)
Physics
Condensed Matter
Materials Science
Code available from http://www.alum.mit.edu/www/avdw/atat
Scientific paper
10.1016/j.calphad.2008.12.005
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.
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