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Citation: Shao Jun, Shu Guangyu,
Chen Nianyi, Xu Hua. MOLECULAR DYNAMICS SIMULATIONS OF SUPERCOOLED LITHIUM CHLORIDE GLASS[J]. Acta Physico-Chimica Sinica, ;1988, 4(05): 449-450. doi: 10.3866/PKU.WHXB19880501 shu

MOLECULAR DYNAMICS SIMULATIONS OF SUPERCOOLED LITHIUM CHLORIDE GLASS

1.
Shanghai University of Science and Technology
Shanghai Institute of Metallurgy; Academia Sinica

Received Date: 5 April 1988
Available Online: 15 October 1988

Halide glasses are a new family of glasses and, at present, are receiving increasing attention because of their technological potentials especially for new waveguide fibers. Using the Fumi-Tosi pair potential, we have performed simulations of the cooling of molten salt, lithium chloride, at the rate about 5×10~(12) K s~(-1) to study the glass transition and the structural and dynamic properties of the simulated supercooled liquid. It can be seen from our calculation that over the range from 498 K to 298 K, the peak of the radia distribution function is split into two subpeaks and the self-diffusion cofficient decrease rapidly. So the simulated glass transition temperature should occur at this rangs. At 298 K the first coordination number of Li~+ or Cl~- calculated from the cumulative coordination number curve N(r) is about 4. The sorting present that the number of the counter ions nearest each Li~+ (or Cl~-) are not the same. All the behavior of our simulated LiCl glass is that of laboratory glass. Also there exists hole which is as large as Cl~- ion in simulated lithium chloride glass. This implies that the holes in molten salt do not vanish when the molten salt is supercooled.
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