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

Qi Jun Hong, Axel Van De Walle

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)88-97
Number of pages10
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume52
DOIs
StatePublished - Mar 2016
Externally publishedYes

Keywords

  • Automated code
  • Density functional theory
  • Melting temperature calculation

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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