金属学报  1993, Vol. 29 Issue (1): 59-64

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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.

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.
, , , . CONSTANT PRESSURE MOLECULAR DYNAMICS SIMULATION OF MOLTEN LiF-BeF_2 SYSTEM[J]. Acta Metall Sin, 1993, 29(1): 59-64.

摘要 参考文献 相关文章 Metrics 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 words： computer simulation    molten salt    constant pressure molecular dynamics method    LiF-nBeF_2 system 收稿日期: 1993-01-18      服务 把本文推荐给朋友 加入引用管理器 E-mail Alert RSS 作者相关文章 邵俊 徐桦 CHENGAilan KLEINM.L. 44.8K 链接本文: https://www.ams.org.cn/CN/      或      https://www.ams.org.cn/CN/Y1993/V29/I1/59 1 Andersen H C. J Chem Phys, 1980; 72: 2384 2 Parrinello M. Rahman A. Phys Rev Lett, 1980: 45 (14) : 1196 3 Nose S, Klein M L. J Chem Phys, 1983; 78: 6928 4 Rose S, Klein M L. Mol Phys, 1983; 50: 1055 5 Nose S. J Chem Phys, 1984; 81: 511 6 Angell C A, Phifer C C. Mater Sci Forum, 1988; 32/33: 373 7 Klein M L, Lewis L. J. Chem Rev, 1990; 90: 459 8 Signorini G F, Barrat J L, Klein M L. J Chem Phys, 1990; 92: 1294 9 Cantor S, Ward W T, Moynihan C T. J Chem Phys, 1969; 50: 2874 10 Busing W R. J Chem Phys. 1992; 57: 3008 11 Saboungi M L, Rahman A, Blander M. J Chem Phys, 1984; 80: 2141 12 Angell C A. Natl Tech Information Service, US Dept of Commerce, Springfield, VA 22161 No related articles found! Viewed Full text Abstract Cited   Shared      Discussed