A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces

作者：Hong Qi Jun^*; van de Walle Axel

来源：Calphad: Computer Coupling of Phase Diagrams and Thermochemistry , 2016, 52: 88-97.

DOI：10.1016/j.calphad.2015.12.003

• Melting temperature calculation
• Density functional theory
• Automated code

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.

• 出版日期2016-3