Many-body central force potentials for tungsten

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Abstract

Tungsten and tungsten-based alloys are the primary candidate materials for plasma facing components in fusion reactors. The exposure to high-energy radiation, however, severely degrades the performance and lifetime limits of the in-vessel components. In an effort to better understand the mechanisms driving the materials’ degradation at the atomic level, large-scale atomistic simulations are performed to complement experimental investigations. At the core of such simulations lies the interatomic potential, on which all subsequent results hinge. In this work we review 19 central force many-body potentials and benchmark their performance against experiments and density functional theory (DFT) calculations. The presented results serve as an initial guide and reference list for both the modelling of atomically-driven phenomena in bcc tungsten, and the further development of its potentials.

Details

Original languageEnglish
Pages (from-to)1-22
JournalModelling and Simulation in Materials Science and Engineering
Volume22
Issue number5
DOIs
Publication statusPublished - 23 Jun 2014

Keywords

  • tungsten, interatomic potential, dislocation

ID: 113928