| 熔融ZnCl2玻璃转变动力学减慢的分子动力学模拟 |
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| 引用本文： | 李荣娟,孙民华.熔融ZnCl2玻璃转变动力学减慢的分子动力学模拟[J].哈尔滨师范大学自然科学学报,2009,25(2):62-64. |
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| 作者姓名： | 李荣娟 孙民华 |
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| 作者单位： | 1. 哈尔滨师范大学
2. 先进功能材料与激发态黑龙江省重点实验室 |
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| 基金项目： | 黑龙江省教育厅科学技术研究项目(11511125) |
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| 摘 要： | 采用Buckingham势函数，利用分子动力学（MD）模拟的方法对熔融ZnCl2玻璃转变动力学性质进行研究．模拟温度范围由2000K降到600K，发现锌和氯离子在1200K时笼子效应较明显；从扩散与温度关系中，得出锌和氯离子的扩散系数在温度达到1200K时扩散系数呈现被冻结的状态．即1200K是熔融ZnCl2的玻璃转变温度．
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| 关 键 词： | 分子动力学模拟 玻璃转变 笼子效应 扩散 |
SLOW DYNAMICS OF ZnCl2 MELT IN GLASS TRANSITION-A MOLECULAR DYNAMICS SIMULATION STUDY |
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| Li Rongjuan.SLOW DYNAMICS OF ZnCl2 MELT IN GLASS TRANSITION-A MOLECULAR DYNAMICS SIMULATION STUDY[J].Natural Science Journal of Harbin Normal University,2009,25(2):62-64. |
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| Authors: | Li Rongjuan |
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| Institution: | Harbin Normal University;Heilongjiang Key laboratory for advanced functional materials and excited state process |
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| Abstract: | Molecular dynamics(MD) simulation method is performed to research the glass transition dynamic behavior of melton ZnCl2 with Buckingham potential function.Temperature range from 2000 K to 600 K,the cage effect of zinc and chloride ion is obvious at about 1400 K.By the diffusion coefficient,we get the conclusion that a crossover or onset temperature at 1400 K is consist with the cage effect.The diffusion coefficient has been frozen at 1200 K.The crossover temperature is onset of slow dynamics in melton ZnCl2... |
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| Keywords: | Molecular dynamics simulation Glass transition The cage effect Diffusion |
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