MOLECULAR STATICS STUDY OF HYDROGEN ISOTOPE TRAPPING IN BCC-IRON VACANCY CLUSTERS

J Maisonneuve and T Oda and S Tanaka, FUSION SCIENCE AND TECHNOLOGY, 60, 1507-1510 (2011).

DOI: 10.13182/FST11-A12718

The stability of hydrogen atoms trapped in vacancy clusters of a bcc iron structure is investigated by molecular statics calculations of the hydrogen binding energy to these clusters. The configurations having a minimum potential energy are obtained from the relaxation of a large number of different initial atomic configurations. Calculations of hydrogen binding energy to a monovacancy illustrate a relatively large gain of energy in trapping up to two hydrogen atoms in a monovacancy and the increasing difficulty to trap additional atoms due to hydrogen mutual repulsion. Comparison with ab-initio reference calculations of the hydrogen binding energy shows good agreement for up to three trapped hydrogen atoms. Based on the calculations conducted on the most stable vacancy-hydrogen complexes containing two to six vacancies, the maximum capacity of hydrogen atoms per vacancy was found to decrease with the size of vacancy cluster. The calculations of hydrogen binding energies to these clusters show that trapping two hydrogen atoms per vacancy is still a particularly favorable process for vacancy clusters.

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