多组元多亚点阵合金、非组态熵及对 Alloy Theoretic Automated Toolkit 的其他新增功能
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
AI总结：
本文介绍 ATAT 在多组元多亚点阵合金、非组态熵、SQS、张量团簇展开及计算接口方面的新增功能，并形式化说明相应的团簇展开扩展。
摘要：
自 Alloy Theoretic Automated Toolkit（ATAT）于2002年在本刊获得上次评述以来，该工具包已新增多项功能。ATAT 现在能够处理多组元多亚点阵合金体系、非组态熵来源（例如振动熵和电子熵）、Special Quasirandom Structures（SQS）生成以及张量团簇展开构建，并包含面向多种原子论或从头算程序的接口。本文概述这些功能，侧重代码的实际使用。文中还形式化证明了为涵盖多组元多亚点阵合金而对团簇展开形式体系所需的扩展。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
