Stability of helium bubbles in alpha-iron: A molecular dynamics study

Molecular dynamics simulations were performed to estimate the dissociation energies of helium interstitials, vacancies and self-interstitial atoms from small helium-vacancy clusters. Several sets of empirical potentials have been tested and compared with available ab initio calculations in order to provide the best combination of potentials to study the stability of small helium bubbles. The behavior of the cluster seems to be better described using Ackland potential for the Fe-Fe interactions and Juslin potential for the Fe-He interactions. From the calculations, it appears that the dissociation energies mainly depend on the helium-to-vacancy ratio rather than the cluster size, The helium/vacancy crossover slightly varies with increasing number of vacancies, but the crossover defining the loop-punching regime decreases strongly with increasing cluster sizes. (C) 2009 Elsevier B.V. All rights reserved.


Published in:
Journal of Nuclear Materials, 386-388, 360-362
Presented at:
13th International Conference on Fusion Reactor Materials (ICFRM-13), Nice, France, December 10-14, 2007
Year:
2009
Publisher:
Elsevier
ISSN:
0022-3115
Keywords:
Laboratories:
SPC
CRPP




 Record created 2010-05-20, last modified 2018-09-13


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