A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces
A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces
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DOI：
10.1016/j.calphad.2015.12.003
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发表时间：
2016-03-01
影响因子：
2.4
通讯作者：
van de Walle, Axel
中科院分区：
文献类型：
--
作者：
Hong, Qi-Jun;van de Walle, Axel
虽然从第一原理计算熔点的各种方法已经被提出和采用了多年，但它们的实际实施迄今为止仍然是一个复杂和耗时的过程。SLUSCHI代码（Solid and Liquid in Ultra Small共存with hover interface）通过实现最近开发的小尺寸共存方法，并将一系列导致最终熔点评估的步骤组合在一起，将这一过程大大简化为一个自动化的软件包。SLUSCHI基于密度泛函理论，采用Born-Oppenheimer分子动力学技术，在等压-等温（NPT）系整体下，与第一原理代码VASP接口。为了使这个有用的代码可供广泛的研究人员使用，他们可以从中受益，本文概述了执行熔点计算的过程，并提供了详细的代码使用指南。(C) 2015 Elsevier Ltd.版权所有。
Although various approaches for melting point calculations from first principles have been proposed and employed for years, their practical implementation has hitherto remained a complex and time-consuming process. The SLUSCHI code (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) drastically simplifies this procedure into an automated package, by implementing the recently-developed small-size coexistence method and putting together a series of steps that lead to final melting point evaluation. Based on density functional theory, SLUSCHI employs Born-Oppenheimer molecular dynamics techniques under the isobaric-isothermal (NPT) ensemble, with interface to the first-principles code VASP. In order to make this useful code available to a wide community of researchers who could benefit from it, this paper outlines the procedure to perform melting point calculations, and presents a detailed user guide to the code. (C) 2015 Elsevier Ltd. All rights reserved.