Modeling of the self trapping of helium and the trap mutation in tungsten using DFT and empirical potentials based on DFT

Abstract

Density functional theory calculations and molecular dynamics with a recently developed potential for W–He were used to evaluate the thermal stability of helium-vacancy clusters (nHe.mv) as well as pure interstitial helium clusters in tungsten. The stability of such objects results from a competitive process between thermal emission of vacancies, self interstitial atoms (SIAs), and helium, depending on the helium-to-vacancy ratio in mixed clusters or helium number in pure interstitial helium clusters. We investigated in particular the ground state configurations as well as the activation barriers of self trapping and trap mutation, i.e., the emission of one SIA along with the creation of one vacancy from a vacancy-helium or pure helium object.

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ACKNOWLEDGMENTS

This work is supported by CEA under the collaborative contract number V 3542.001 on Fusion engineering issues. This research has been done using the CRI supercomputer of the Université Lille1 – Sciences et Technologies supported by the Fonds Européens de Développement Régional. This work is also a part of the research program of the EDF-CNRS joint laboratory EM2VM (Study and Modelling of the Microstructure for Ageing of Materials). This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement number 210130335 and from the RCUK Energy Programme [grant number EP/I501045]. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Dr. A. De Backer particularly thanks Dr. D. Nguyen-Manh for pointing out the experimental results of E.V. Kornelsen.

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Correspondence to C. S. Becquart.

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Boisse, J., De Backer, A., Domain, C. et al. Modeling of the self trapping of helium and the trap mutation in tungsten using DFT and empirical potentials based on DFT. Journal of Materials Research 29, 2374–2386 (2014). https://doi.org/10.1557/jmr.2014.258

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