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

被引：774

作者：

van de Walle, Axel ^{[1
]}

机构：

[1] CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2009年 / 33卷 / 02期

基金：

美国国家科学基金会;

关键词：

Cluster expansion; Phase diagram; Ab initio calculation; Vibrational entropy; Special quasirandom structure; FUNCTIONAL PERTURBATION-THEORY; PHASE-DIAGRAM CALCULATIONS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; 1ST-PRINCIPLES CALCULATIONS; THERMODYNAMIC PROPERTIES; SEMICONDUCTOR ALLOYS; VIBRATIONAL ENTROPY; PHONON DISPERSIONS; EFFECTIVE CHARGES;

D O I：

10.1016/j.calphad.2008.12.005

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

A number of new functionalities have been added to the Alloy Theoretic Automated Tool kit (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. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：266 / 278

页数：13

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