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Materials 2016, 9(1), 17; doi:10.3390/ma9010017

Energetic Study of Helium Cluster Nucleation and Growth in 14YWT through First Principles

1
Department of Mechanical Engineering, Clemson University, Clemson, SC 29631-0921, USA
2
Materials Science & Technology Division, Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6136, USA
3
School of Nuclear Science and Technology, Xi’an Jiao Tong University, 28 Xi’an Ning West Road, Xi’an 710049, China
*
Author to whom correspondence should be addressed.
Academic Editor: Jie Lian
Received: 23 November 2015 / Revised: 10 December 2015 / Accepted: 18 December 2015 / Published: 2 January 2016
(This article belongs to the Special Issue Nuclear Materials 2015)
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Abstract

First principles calculations have been performed to energetically investigate the helium cluster nucleation, formation and growth behavior in the nano-structured ferritic alloy 14YWT. The helium displays strong affinity to the oxygen:vacancy (O:Vac) pair. By investigating various local environments of the vacancy, we find that the energy cost for He cluster growth increases with the appearance of solutes in the reference unit. He atom tends to join the He cluster in the directions away from the solute atoms. Meanwhile, the He cluster tends to expand in the directions away from the solute atoms. A growth criterion is proposed based on the elastic instability strain of the perfect iron lattice in order to determine the maximum number of He atoms at the vacancy site. We find that up to seven He atoms can be trapped at a single vacancy. However, it is reduced to five if the vacancy is pre-occupied by an oxygen atom. Furthermore, the solute atoms within nanoclusters, such as Ti and Y, will greatly limit the growth of the He cluster. A migration energy barrier study is performed to discuss the reduced mobility of the He atom/He cluster in 14YWT. View Full-Text
Keywords: helium bubbles; nanostructured ferritic alloys; first principles theory; formation criteria helium bubbles; nanostructured ferritic alloys; first principles theory; formation criteria
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Gan, Y.; Zhao, H.; Hoelzer, D.T.; Yun, D. Energetic Study of Helium Cluster Nucleation and Growth in 14YWT through First Principles. Materials 2016, 9, 17.

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