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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.
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Cite this work
Researchers should cite this work as follows:
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.