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。
The constant pressure molecular dynamics calculations were carried out for
molten LiF-BeF_2, LiF-2BeF_2 and LiF-3BeF_2 systems. The radial distribution functions
were 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 the
most 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 the
system more fragile.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
1993年第1期B011-B016,共6页
Acta Metallurgica Sinica
关键词
熔盐
模拟
分子动力学
LiF-BeF2
computer simulation
molten salt
constant pressure molecular dynamics method
LiF-nBeF_2 system
