Open AccessMOLECULAR DYNAMICS SIMULATIONS OF SUPERCOOLED LITHIUM CHLORIDE GLASS
Author(s) -
Jiangjuan Shao,
Shu Guangyu,
Xu Hua,
ZhiLin Cheng,
Nianyi Chen
Publication year - 1990
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.39.245
Subject(s) - supercooling , glass transition , molecular dynamics , lithium (medication) , materials science , lithium chloride , coordination number , diffusion , radial distribution function , thermodynamics , range (aeronautics) , molten salt , distribution function , atmospheric temperature range , chemical physics , chemistry , physics , composite material , computational chemistry , ion , polymer , metallurgy , medicine , endocrinology , organic chemistry
Using the Tosi-Fumi pair potential, we have performed simulations of the cooling of molten salt, lithium chloride, at the rate about 5×1012 Ks-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 498K to 298K, the peak of the radial distribution function is split into two subpeaks, the self-diffusion cofficient decrease rapidly and the distribution of bond angle has a high peak. So the simulated glass transition temperature should occur ac this range. At 298K the first coordination number of Li+ or Cl- calculated from the cumulative coordination number curve N(r) is about 4. The simulation indicates the existence of microscopic holes in melt and glass. The relationship between the temperature and the number of holes is discussed.