Enhanced H-H binding and consequent H-aggregation around dislocation in α-Fe lattice. (17th June 2020)

• Record Type: Journal Article
• Authors: Cui, Yanguang; Hu, Chuanzhu; Yu, Ping; Xie, Dongyue; Kong, Lingti; Rong, Yonghua; Wen, Mao; Zou, Jianxin
• Is Part Of: Materials research express. Volume 7:Number 6(2020)
• Publication Date: 2020-06-17
• Subjects: DFT -- H-H binding energy -- Monte Carlo simulation -- H-clusters; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/ab9a81
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: 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.