Melting properties of alkali halides and the cation-anion size difference: A molecular dynamics study

Zakiryanov, Dmitry; Kobelev, M. A.; Tkachev, N. K.

doi:10.1016/j.fluid.2019.112369

Cited by 13 publications

(1 citation statement)

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“…In nature, the fluoride eutectic FLiNaK cannot be completely purified from oxygen impurities, the minimum content of which is several tens of ppm [5]. It is known that oxygen is a surface-active component and is directly involved in adsorption and electrochemical processes on the metal surface [6]. Therefore, the simulation study on the role of oxygen in the mechanism of corrosion of the surface layers of nickel in a fluoride melt can be considered as a promising area of theoretical research.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the Ni – FLiNaK interface: adsorption layers as origin of metal passivity

Zakiryanov,

Kobelev

2023

EM&T

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The method of classical molecular dynamics was used to study the Ni (solid) – FliNaK (melt) phase separation boundary at temperatures of 800 K, 1000K , and 1200 K. An ab initio-based pairwise model is developed to describe the interactions that take place at the Ni – FLiNaK interface. It was shown that at temperatures of 800 K and 1000 K, lithium and fluorine ions are predominantly adsorbed on the nickel surface in the form of a two-dimensional ordered structure. Such a dense layer prevents the dissolution of nickel and the metal solid has no defects in the surface layer. However, at a temperature of 1200 K the structure of the adsorption layer is noticeably disturbed with the partial replacement of lithium ions by sodium ones. Along with higher temperature, this leads to the formation of point defects and degradation of the surface layers of the nickel crystal lattice.

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Section: Introductionmentioning

confidence: 99%