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J Phys Condens Matter. 2014 Jun 25;26(25):255401. doi: 10.1088/0953-8984/26/25/255401. Epub 2014 May 29.

Helium bubble nucleation and growth in α-Fe: insights from first-principles simulations.

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  • 1State Key Lab of Nonferrous Metals and Processes, General Research Institute for Nonferrous Metals, Beijing 100088, People's Republic of China. Department of Physics and Astronomy, California State University Northridge, Northridge, California 91330-8268, USA. School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China.


We have carried out a first-principles study on the nucleation and early-stage growth of He bubbles in Fe. The energetics, atomic and electronic structure of He-vacancy complexes, involving both a monovacancy and a nine-vacancy cluster, are examined. Based on the energetics, we then perform thermodynamics analysis to gain deeper insights into He bubble nucleation and growth. We have determined the energy cost for the nucleation of He bubbles and found that up to eight He atoms can be trapped at a single vacancy. In order to capture more He atoms, the vacancy has to emit Frenkel pairs to release the substantial stress building on the surrounding Fe lattice. Compared to the monovacancy, the nine-vacancy cluster has a lower energy cost for He bubble nucleation and growth. He atoms at the vacancy repel the surrounding electronic charge and redistribute it on the neighboring Fe atoms. The thermodynamic analysis reveals that He chemical potential provides a driving force for He bubble nucleation and growth. There are two critical He chemical potentials that are of particular importance: one of them marks the transition from single He occupation to multiple He occupation at a monovacancy while the other sets off He-induced superabundant vacancy formation.

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