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

Published online by Cambridge University Press:  29 October 2014

J. Boisse
Affiliation:
Unité Matériaux et Transformations, UMET, UMR 8207, Université de Lille 1, Villeneuve d’Ascq F-59655, France; and Laboratoire d'Energétique et de Mécanique Théorique et Appliquée, LEMTA, UMR 7563, Université de Lorraine, Vandoeuvre-lès-Nancy F-54504, France
A. De Backer
Affiliation:
Unité Matériaux et Transformations, UMET, UMR 8207, Université de Lille 1, Villeneuve d’Ascq F-59655, France; and CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB, United Kingdom
C. Domain
Affiliation:
Unité Matériaux et Transformations, UMET, UMR 8207, Université de Lille 1, Villeneuve d’Ascq F-59655, France; and EDF-R&D, Département MMC, Les renardières, Moret sur Loing F-77250, France
C.S. Becquart*
Affiliation:
Unité Matériaux et Transformations, UMET, UMR 8207, Université de Lille 1, Villeneuve d’Ascq F-59655, France
*
a) Address all correspondence to this author. e-mail: Charlotte.becquart@univ-lille1.fr
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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.

Type
Invited Feature Papers
Copyright
Copyright © Materials Research Society 2014 

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Footnotes

This paper has been selected as an Invited Feature Paper.

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