Energetics of small hydrogen-vacancy clusters in bcc iron

E Hayward and C Deo, JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 425402 (2011).

DOI: 10.1088/0953-8984/23/42/425402

Hydrogen may be trapped in voids in iron, leading to undesirable material properties. In this paper, the energetics of small hydrogen- vacancy clusters in body centered cubic iron are investigated. Results from two interatomic potentials are compared. We use molecular dynamics and Monte Carlo methods to find the minimum energy configurations of voids of up to ten vacancies containing up to 50 hydrogen atoms with ratios of hydrogen to vacancy of 10 or less. The formation energies and binding energies of defects to these clusters are calculated. Our results indicate that the hydrogen stabilizes bubbles by causing vacancies to be more tightly bound to clusters, while neighboring irons are less tightly bound. Hydrogen itself becomes less well bound to clusters as the inventory increases. The more physically relevant potential indicates a maximum supported ratio of hydrogen atoms to vacancies of about 4.

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