TY - JOUR
T1 - A user guide for SLUSCHI
T2 - Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces
AU - Hong, Qi Jun
AU - Van De Walle, Axel
N1 - Funding Information:
This research was supported by ONR under Grants N00014-12-1-0196 and N00014-14-1-0055 and by Brown University through the use of the facilities at its Center for Computation and Visualization. This work uses the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant number ACI-1053575 .
Publisher Copyright:
© 2015 Elsevier Ltd. All rights reserved.
PY - 2016/3
Y1 - 2016/3
N2 - 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.
AB - 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.
KW - Automated code
KW - Density functional theory
KW - Melting temperature calculation
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U2 - 10.1016/j.calphad.2015.12.003
DO - 10.1016/j.calphad.2015.12.003
M3 - Article
AN - SCOPUS:84950986947
SN - 0364-5916
VL - 52
SP - 88
EP - 97
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
ER -