The molecular dynamics method was applied to molten BeF2, in which the pair poten-tials of the Born-Mayer-Huggins type were employed. The Fourier transform of the dis-tances between a Be
2+ ion and its nearest neighboring F
- ions averaged over total 128 Be
2+ ions gave the frequency of about 175 cm-1 as the symmetric stretching frequency, which is in satisfactory agreement with 282 cm
-1 obtained with Raman spectroscopy.
The self-diffusion coefficients of Be
2+ and F
- ions were estimated to be 2×10
-10 m
2 /sec and the internal energy was -2, 559 kJ/mol at 973 K.
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