Enhanced H-H binding and consequent H-aggregation around dislocation in α-Fe lattice

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...

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Bibliographic Details
Main Authors: Yanguang Cui, Chuanzhu Hu, Ping Yu, Dongyue Xie, Lingti Kong, Yonghua Rong, Mao Wen, Jianxin Zou
Format: Article
Language:English
Published: IOP Publishing 2020-01-01
Series:Materials Research Express
Subjects:
DFT
H-H binding energy
Monte Carlo simulation
H-clusters
Online Access:https://doi.org/10.1088/2053-1591/ab9a81

Internet

https://doi.org/10.1088/2053-1591/ab9a81

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