Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 28, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-651X/ab7151
Keywords
kinetic Monte Carlo; surface diffusion; tungsten; nanotips; nudged elastic band
Funding
- Academy of Finland [285382, 269696]
- Waldemar von Frenckells Stiftelse
- CERN K-contract [47207461]
- doctoral school DONASCI of the University of Helsinki
- Estonian Research Council [PUT1372, IUT20-24]
- Academy of Finland (AKA) [285382] Funding Source: Academy of Finland (AKA)
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We have calculated the migration barriers for surface diffusion on tungsten. Our results form a self-sufficient parameterisation for kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures such as nanotips and nanoclusters. The parameterisation includes first- and second-nearest neighbour atom jump processes, as well as a third-nearest neighbour exchange process. The migration energy barriers of all processes are calculated with the nudged elastic band method. The same attempt frequency for all processes is found sufficient and the value is fitted to molecular dynamics simulations. The model is validated by correctly simulating with kinetic Monte Carlo the energetically favourable W nanocluster shapes, in good agreement with molecular dynamics simulations.
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