Enhanced H-H binding and consequent H-aggregation around dislocation in α-Fe lattice
H-H binding energies in tetragonal and octahedral sites (TS & OS) of α -Fe lattice were calculated by density functional theory (DFT) under correction of elastic energy. Strong attractive interactions were identified as H atoms were incorporated in 3rd and 4th nearest OS neighbors. OS-type H-agg...
Main Authors: | , , , , , , , |
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Format: | Article |
Language: | English |
Published: |
IOP Publishing
2020-01-01
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Series: | Materials Research Express |
Subjects: | |
Online Access: | https://doi.org/10.1088/2053-1591/ab9a81 |
Summary: | H-H binding energies in tetragonal and octahedral sites (TS & OS) of α -Fe lattice were calculated by density functional theory (DFT) under correction of elastic energy. Strong attractive interactions were identified as H atoms were incorporated in 3rd and 4th nearest OS neighbors. OS-type H-aggregated clusters with binding energies exceeding 200 meV were identified. Monte Carlo simulation of H-loading indicates abnormal H-aggregation behavior around a 1/2[111] $(10\bar{1})$ edge dislocation in relation with the enhanced H-H binding specifically in OS of α -Fe lattice. |
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ISSN: | 2053-1591 |