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• W3189790410 endingPage "19835" @default.
• W3189790410 startingPage "19822" @default.
• W3189790410 abstract "Molten lithium tetrafluoroberyllate (Li2BeF4) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF2 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." @default.
• W3189790410 created "2021-08-16" @default.
• W3189790410 creator A5005385426 @default.
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• W3189790410 creator A5055687961 @default.
• W3189790410 creator A5059393224 @default.
• W3189790410 creator A5072322844 @default.
• W3189790410 date "2021-07-21" @default.
• W3189790410 modified "2023-09-27" @default.
• W3189790410 title "Temperature-Dependent Properties of Molten Li₂BeF₄Salt Using<i>Ab Initio</i>Molecular Dynamics" @default.
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