Melting point simulation using OpenKIM

Computes melting point using a coexistence technique using interatomic potentials from OpenKIM

Launch Tool

You must login before you can run this tool.

Version 1.3 - published on 24 Mar 2019

doi:10.21981/E7VD-XA86 cite this

Open source: license | download

View All Supporting Documents

Category

Tools

Published on

Abstract

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

Powered by LAMMPS, OpenKIM

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.

     

  • Martin Hunt, Alejandro Strachan (2019), "Melting point simulation using OpenKIM," http://nanohub.org/resources/meltingkim. (DOI: 10.21981/E7VD-XA86).

    BibTex | EndNote