Thermal neutron scattering data for liquid molten salt LiF-BeF<sub>2</sub>

Wang, Jia; Song, Hang; Bai, Yun; Sun, Weiwei

doi:10.1051/epjconf/202023914004

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“…There are relatively few such studies on FLiBe and they are limited to a structure at a particular or a narrow range of temperatures. Even where classical and first-principles molecular dynamics (MD) have been used to some extent to study crystalline, solid, and liquid FLiBe ,,,− , using different methods and potentials, they are mostly focused on the structure, dynamical features, thermodynamic and vibrational properties, thermal neutron scattering cross section data, and so forth, whereas information on electronic, optical, and mechanical properties of FLiBe over a wide range of temperatures is still not covered.…”

Section: Introductionmentioning

confidence: 99%

Temperature-Dependent Properties of Molten Li₂BeF₄ Salt Using Ab Initio Molecular Dynamics

et al. 2021

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Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0−2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (∼732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

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Section: Introductionmentioning

confidence: 99%

Temperature-Dependent Properties of Molten Li₂BeF₄ Salt Using Ab Initio Molecular Dynamics

et al. 2021

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Thermal neutron scattering data for liquid molten salt LiF-BeF₂

Cited by 1 publication

References 14 publications

Temperature-Dependent Properties of Molten Li₂BeF₄ Salt Using Ab Initio Molecular Dynamics

Temperature-Dependent Properties of Molten Li₂BeF₄ Salt Using Ab Initio Molecular Dynamics

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Thermal neutron scattering data for liquid molten salt LiF-BeF2

Cited by 1 publication

References 14 publications

Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

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Thermal neutron scattering data for liquid molten salt LiF-BeF₂

Temperature-Dependent Properties of Molten Li₂BeF₄ Salt Using Ab Initio Molecular Dynamics

Temperature-Dependent Properties of Molten Li₂BeF₄ Salt Using Ab Initio Molecular Dynamics