Ab Initio Modelling of the Hydrogen Interaction with Ferrite/Cementite Interface

Мирзоев, А. А.; Верховых, А.В.; Мирзаев, Д. А.

doi:10.1016/j.proeng.2017.08.190

Cited by 3 publications

(2 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In other materials, the presence of energy wells for HI (traps) at the interfaces such as Fe/cementite [25], Fe/Y 2 O 3 [29] or W/Fe [27] have been calculated by DFT methods and our MD simulations show the same process occurring at the Be/BeO(0 0 0 1) interface. Another trapping process at the interface involves the misalignment of lattice materials from each side of the interface.…”

Section: Trapping At the Interface 421 Nature Of The Trapping Sitesmentioning

confidence: 53%

“…The suggested mechanism is trapping at misfit dislocation networks at the interface between both materials [23] which is also the case for trapping of HI at NbC particles in steel [24]. DFT calculations also suggest that HI can be trapped by various interfaces such as Fe/cementite [25], W/WC [26], Fe/W [27], Ta/Li [28] or bcc Fe/Y 2 O 3 [29] due to a reduction of the solution energy near the interface.…”

Section: Introductionmentioning

confidence: 91%

See 1 more Smart Citation

Molecular dynamics study of hydrogen isotopes at the Be/BeO interface

Hodille¹,

Byggmästar²,

Ferro³

et al. 2022

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Molecular dynamics simulations are used to investigate the behaviour of D atoms at two interfaces between Beryllium (Be) and Beryllium oxide (BeO). After relaxation of the simulation cell, there are (i) localised defects at the interface and (ii) a hexagonal misfit dislocation network creating a succession of compressed and expanded area from each side of the interface. The simulations between 750 K and 1500 K for tens to hundreds of nanoseconds show that both interfaces act as trapping sites for D atoms. The simulations also show that D atoms tend to migrate in the material where the H solubility is the highest as predicted by thermodynamics. However, the simulations also shows that there are additional kinetic barriers (D trapping sites, D2 formation/dissociation in BeO) that slow down the path to equilibrium. These additional kinetic barriers may influence the fuel retention and permeation in Be materials.

show abstract

Section: Trapping At the Interface 421 Nature Of The Trapping Sitesmentioning

confidence: 53%