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金属学报  1993, Vol. 29 Issue (1): 59-64    
  论文 本期目录 | 过刊浏览 |
熔融LiF—BeF_2体系的定压分子动力学模拟
邵俊;徐桦;CHENGAilan;KLEINM.L.
美国宾夕法尼亚大学;美国纽约州立大学;副教授;江苏常熟(215500)高等专科学校化学系;美国宾夕法尼亚大学;美国宾夕法尼亚大学
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.
全文: PDF(476 KB)  
摘要: 用定压分子动力学模拟,研究了熔融LiF—BeF_2,LiF—2BeF_2和LiF—3BeF_2体系。分析了模拟给出的径向分布函数、配位数、键长以及扩散系数和速度自相关函数。所得主要结果是:BeF_2体系原来存在的网络结构,随Li~+离子的浓度增加而削弱和破坏,但并不接近LiF结构。
关键词 熔盐计算机模拟定压分子动力学LiF-BeF_2体系    
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 wordscomputer simulation    molten salt    constant pressure molecular dynamics method    LiF-nBeF_2 system
收稿日期: 1993-01-18      出版日期: 1993-01-18

引用本文:

邵俊;徐桦;CHENGAilan;KLEINM.L.. 熔融LiF—BeF_2体系的定压分子动力学模拟[J]. 金属学报, 1993, 29(1): 59-64.
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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