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

TL;DR

This paper details recent enhancements to the Alloy Theoretic Automated Toolkit (ATAT), enabling it to model complex multicomponent multisublattice alloys, nonconfigurational entropy, and integrate with various atomistic codes.

Contribution

The paper introduces new functionalities to ATAT, including handling multicomponent multisublattice systems, nonconfigurational entropy, and advanced structure generation, expanding its practical application scope.

Findings

Extended cluster expansion formalism for multisublattice alloys

Implementation of nonconfigurational entropy sources like vibrational and electronic entropy

Enhanced interfaces for multiple atomistic and ab initio codes

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.