A theoretical study on behaviours of H2 on Fe(100) surface under environmental pressure and temperature

被引：0
|
作者：
Li, Min [1 ]
Wang, Jinkai [1 ]
Wang, Hao [1 ]
Du, Yingqi [1 ,2 ]
机构：
[1] Shanghai Univ, Sch Mat Sci & Engn, 99 Shangda Rd, Shanghai 200444, Peoples R China
[2] Wuhan Univ Technol, Wuhan, Peoples R China
来源：
MOLECULAR PHYSICS | 2025年 / 123卷 / 02期
关键词：
Hydrogen pressure; Fe surface; ReaxFF molecular dynamics; Environmental temperature; HYDROGEN EMBRITTLEMENT; FRACTURE; METALS; FAILURE; PLASTICITY; FE(110); STRESS; STEELS;
D O I：
10.1080/00268976.2024.2353873
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In order to investigate the behaviour of H-2 molecules on Fe surface, the interaction between Fe and H atoms was characterized by molecular dynamics using the Reactive Force Field (ReaxFF) in atomistic simulations. The impact of environmental hydrogen pressure on H-2 adsorption and H atom absorption on Fe(100) surface is researched at different temperatures. The analysis is done with variant methods to explore the relationship among binding energy, bond lengths, charge transfer and bond breaking under variant hydrogen pressures and temperatures.
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页数：9
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