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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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熔融LiF—BeF_2体系的定压分子动力学模拟
, PP. 59-64
Keywords: 熔盐计算机模拟,定压分子动力学,LiF-BeF_2体系
Abstract:
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。
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