An interatomic potential for W-N interactions

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http://hdl.handle.net/10138/308769

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Polvi , J , Heinola , K & Nordlund , K 2016 , ' An interatomic potential for W-N interactions ' , Modelling and Simulation in Materials Science and Engineering , vol. 24 , no. 6 , 065007 . https://doi.org/10.1088/0965-0393/24/6/065007

Title: An interatomic potential for W-N interactions
Author: Polvi, J.; Heinola, K.; Nordlund, K.
Contributor: University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
Date: 2016-08
Language: eng
Number of pages: 11
Belongs to series: Modelling and Simulation in Materials Science and Engineering
ISSN: 0965-0393
URI: http://hdl.handle.net/10138/308769
Abstract: N-2 gas is routinely used as a seeding species in fusion plasma to control the amount of power emitted from the plasma by radiation to the tungsten walls of an ITER-like divertor. Nitrogen atoms interact with the plasma-facing materials beryllium and tungsten, and form chemical bonds with the wall surfaces, as well as with plasma hydrogen isotopes, thus raising a special interest in W-N and N-H interactions in the fusion community. In this work we describe the development of an analytical interatomic potential for W-N interactions and benchmark the potential against DFT calculation results for N defects in tungsten.
Subject: fusion reactor materials
molecular dynamics simulations
interatomic potentials
tungsten nitride
BRILLOUIN-ZONE INTEGRATIONS
TOTAL-ENERGY CALCULATIONS
EMBEDDED-ATOM METHOD
WAVE BASIS-SET
TRANSITION-METALS
GALLIUM NITRIDE
SEMICONDUCTORS
CARBIDES
SYSTEMS
POINTS
114 Physical sciences
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