Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

By Gyuchul Park1, Alejandro Strachan1

1. Purdue University

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Abstract

Displacement cascade in molybdenum was conducted by using Molecular Dynamics (MD) Simulation method. LAMMPS tool was used to run the simulation at nanoHUB. Three primary questions were answered from the simulation:

1. The number of displaced atoms/interstitials with respect to time when the displacement cascade initiates with various energies

2. How does the direction of PKA affect the number of displaced atoms/interstitials 

3. How does the radial distribution function change when molybdenum is irradiated, compared to unirradiated molybdenum

The results for the MD simulation and the tutorial for running displacement cascade are presented.

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Purdue University

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Researchers should cite this work as follows:

  • Gyuchul Park; Alejandro Strachan (2018), "Molecular Dynamics Simulation of Displacement Cascade in Molybdenum," http://nanohub.org/resources/29281.

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