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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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Cite this article:
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.
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Received: 18 January 1993
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