This tool computes the melting point of a material using a coexistence method, where one half of the system is heated to a temperature above the melting point and the other half of the system is heated to temperature below the melting point, beyond which a constant enthalpy simulation is performed. The melting temperature is reported as the temperature at the end of the entire simulation. The tool also outputs a snapshot of the system and displays the time evolution of potential energy, volume and system temperature.

Powered by LAMMPS, OpenKIM

1. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995)

2. E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller, and C. A. Becker. Knowledgebase of Interatomic Models (KIM). https://openkim.org, 2011

Researchers should cite this work as follows:

• Martin Hunt, Alejandro Strachan, Saaketh Desai (2021), "Melting point simulation using OpenKIM," https://nanohub.org/resources/meltingkim. (DOI: 10.21981/809G-4857).

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1. Jupyter notebooks
2. LAMMPS
3. material properties
4. materials science
5. melting
6. melting point
7. OpenKIM
8. Sim2L