An ab initio molecular dynamics study of varied compositions of the LiF-NaF-KF molten salt

Heyl, Veronica; Beeler, Benjamin

doi:10.1016/j.jnucmat.2023.154641

Journal of Nuclear Materials

2023

DOI: 10.1016/j.jnucmat.2023.154641

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An ab initio molecular dynamics study of varied compositions of the LiF-NaF-KF molten salt

Veronica Heyl,

Benjamin Beeler

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2024

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Cited by 3 publications

References 37 publications

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Molecular dynamics simulation on thermal and transport properties of LiF-KF

Yang,

Sang,

Huang

2024

Journal of Molecular Liquids

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Molecular dynamics simulation on thermal and transport properties of LiF-KF

Yang,

Sang,

Huang

2024

Journal of Molecular Liquids

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Mechanistic study of moisture corrosion of FeCr alloys in molten salts by ab-initio molecular dynamics simulations

Schneider,

Andersson,

Zhang

2024

Commun Mater

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Molten salts are promising for various energy applications including fuel and solar cells and nuclear energy. These applications face a common challenge: corrosion of structural materials by impurities such as H2O. This work employs ab-initio molecular dynamics simulations to study H2O induced corrosion of FeCr alloys in molten NaF and NaCl salts. H2O is found highly stable in both salts, with infrequent, reversible dissociation into OH− and H+ along with HF or HCl formation. The dissociation tendency correlates positively with the electronegativity and negatively with the size of halogen atoms. Accordingly, H2O reaches the salt/metal interface as a molecule before reacting with metal. Reduction of H+ is found to occur without simultaneous oxidation of specific metal atoms such as Cr, suggesting sequential instead of the commonly proposed concurrent reduction and oxidation. The reduced H atoms prefer to stay at the interface and may re-enter NaF but not NaCl, highlighting the influence of salt chemistry.

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Lattice thermal conductivity of solid LiF based on machine learning force fields and the Green–Kubo approach

Li,

Fan,

Wang

et al. 2024

Journal of Applied Physics

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Obtaining accurate lattice thermal conductivity data of LiF under extreme conditions not only provides important reference for performance evaluation, prediction, and control of materials, but also helps to alleviate the significant challenges of precise experimental measurements. The high-temperature phonon properties and lattice thermal conductivity (LTC) of solid LiF were calculated by combining on-the-fly machine learning force fields (MLFFs) with the Green–Kubo method. The introduction of MLFF successfully combines the accuracy of ab initio molecular dynamics with the scalability advantage of classical molecular dynamics. At high temperatures, there is a significant enhancement in the vibrational coupling between the acoustic and optical branches of LiF, as well as resonant effects between Li and F atoms, resulting in strong anharmonicity. Additionally, the main peak of the phonon density of states shows a noticeable redshift compared to the harmonic case. The enhanced coupling of TO and TA modes at high temperature leads to a significant increase in phonon scattering rate. By considering higher-order phonon anharmonicity, the predicted LTC is significantly reduced compared to the results obtained from considering only three-phonon interactions. Along the Hugoniot curve up to 100 GPa (2150 K), the predicted LTC agrees well with the experimental values. These findings demonstrate the crucial role of phonon anharmonicity in promoting phonon scattering.

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An ab initio molecular dynamics study of varied compositions of the LiF-NaF-KF molten salt

Cited by 3 publications

References 37 publications

Molecular dynamics simulation on thermal and transport properties of LiF-KF

Molecular dynamics simulation on thermal and transport properties of LiF-KF

Mechanistic study of moisture corrosion of FeCr alloys in molten salts by ab-initio molecular dynamics simulations

Lattice thermal conductivity of solid LiF based on machine learning force fields and the Green–Kubo approach

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