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Acta Metall Sin  1993, Vol. 29 Issue (1): 59-64    DOI:
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CONSTANT PRESSURE MOLECULAR DYNAMICS SIMULATION OF MOLTEN LiF-BeF_2 SYSTEM
SHAO Jun;XU Hua;CHENG Ailan;KLEIN M. L. University of Pennsylvania; Philadelphia; U. S. A; State University of New York; U. S. A.; University of Pennsylvania; Philadelphia; U. S. A.
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SHAO Jun;XU Hua;CHENG Ailan;KLEIN M. L. University of Pennsylvania; Philadelphia; U. S. A; State University of New York; U. S. A.; University of Pennsylvania; Philadelphia; U. S. A.. CONSTANT PRESSURE MOLECULAR DYNAMICS SIMULATION OF MOLTEN LiF-BeF_2 SYSTEM. Acta Metall Sin, 1993, 29(1): 59-64.

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Abstract  The constant pressure molecular dynamics calculations were carried out formolten LiF-BeF_2, LiF-2BeF_2 and LiF-3BeF_2 systems. The radial distribution functionswere analyzed along with the coordination numbers and the mean bond lengths. The diffu-sion coefficients and the velocity auto-correlation functions have been examined. One of themost significant results is that the high concentration of Li~+ ion in the LiF-BeF_2 melt facili-tates the breakdown of the network structure, which exists in BeF_2 system, and makes thesystem more fragile.
Key words:  computer simulation      molten salt      constant pressure molecular dynamics method      LiF-nBeF_2 system     
Received:  18 January 1993     
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