Open AccessEnhanced H-H binding and consequent H-aggregation around dislocation in α-Fe lattice
Author(s) -
Yanguang Cui,
Chuanzhu Hu,
Ping Yu,
Dongyue Xie,
Lingti Kong,
Yonghua Rong,
Mei Wen,
Jianxin Zou
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab9a81
Subject(s) - tetragonal crystal system , lattice (music) , crystallography , materials science , dislocation , binding energy , physics , crystal structure , chemistry , atomic physics , acoustics
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 1 ¯ ) edge dislocation in relation with the enhanced H-H binding specifically in OS of α -Fe lattice.