Vacancy Formation Energy with MD

By Sam Reeve1, Alejandro Strachan1

1. Purdue University

Calculate vacancy formation energy with molecular dynamics and various atomic interaction models

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Version 1.1.1 - published on 03 Aug 2017

doi:10.4231/D34746T4G cite this

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This tool allows calculation of vacancy formation energy from molecular dynamics with a variety of materials, with a range of accuracy of the interatomic interactions.

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LAMMPS molecular dynamics simulation code [1], an open source project distributed by Sandia National Laboratory:

OpenKIM interatomic model repository [2], a National Science Foundation supported project:


This tool is developed by the Strachan Research Group:


[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),, 2011.

Cite this work

Researchers should cite this work as follows:

  • Sam Reeve, Alejandro Strachan (2017), "Vacancy Formation Energy with MD," (DOI: 10.4231/D34746T4G).

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