Acta Metall Sin  1993, Vol. 29 Issue (1): 59-64    DOI:

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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.

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.

Abstract References Related Articles Recommended Metrics Download:  PDF(476KB)  Export:  BibTeX | EndNote (RIS)       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      Received:  18 January 1993      Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors URL:  https://www.ams.org.cn/EN/     OR     https://www.ams.org.cn/EN/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 [1] Tao LIU,Jiasheng DONG,Guang XIE,Yisheng WANG,Hui LI,Zhijun LI,Xingtai ZHOU,Langhong LOU. CORROSION BEHAVIOR OF GH3535 SUPERALLOY IN FLiNaK MOLTEN SALT[J]. 金属学报, 2015, 51(9): 1059-1066. [2] YAN Yongde, YANG Xiaonan, ZHANG Milin, WANG Li, XUE Yun, ZHANG Zhijian. STUDY ON PREPARATION OF Al-Li-Gd ALLOYS BY ELECTROCHEMICAL CODEPOSITION FROM CHLORIDE MELTS[J]. 金属学报, 2014, 50(8): 989-994. [3] GONG Wenbiao, LI Renwei, LI Yupeng,SUN Daqian, WANG Wenquan. STABILIZATION AND CORROSION RESISTANCE UNDER HIGH-TEMPERATURE OF NANOSTRUCTURED CeO2/ZrO2-Y2O3 THERMAL BARRIER COATING[J]. 金属学报, 2013, 49(5): 593-598. [4] WANG Shulan CHEN Xiaoyun. STUDY ON THE ELECTRO–REFINING SILICON IN MOLTEN SALT CaCl2–NaCl–CaO[J]. 金属学报, 2012, 48(2): 183-186. [5] PENG Haijian JIN Jun LI Defu HU Jie. CORROSION BEHAVIORS OF Ni-Cr-Mo CORROSION RESISTENCE ALLOYS IN CaCl2-CaF2 MOLTEN SALT[J]. 金属学报, 2011, 47(9): 1195-1199. [6] LV Jiaxin; ZHENG Lei; ZHANG Maicang; DONG Jianxin. CORROSION BEHAVIOR OF NICKEL BASE ALLOY FGH95 IN MOLTEN NaCl–Na2SO4[J]. 金属学报, 2009, 45(2): 204-210. [7] ;. STUDY OF 3D QUASI--STATIONARY GRAIN SIZE DISTRIBUTION DERIVED FROM MACPHERSON—SROLOVITZ TOPOLOGY--RELATED GRAIN GROWTH RATE EQUATION[J]. 金属学报, 2008, 44(7): 769-774 . [8] ;. Investigation on Preparation of Tb2Fe17 by Direct Electrochemical Reduction of Tb4O7-Fe2O3 Pellet in Molten Calcium Chloride[J]. 金属学报, 2008, 44(7): 859-862 . [9] zhang lin. Modelling structural changes of a molten Cu55 cluster on cooling by molecular dynamics[J]. 金属学报, 2008, 44(10): 1161-1166 . [10] ;. EXPERIMENTAL RESEARCH OF PREPARATION OF CaB6 BY MOLTEN SALT ELECTROLYSIS METHOD[J]. 金属学报, 2008, 44(10): 1243-1246 . [11] . PREPARATION OF TANTALUM BY ELECTRO-DEOXIDATION IN A CACL2-NACL MELT[J]. 金属学报, 2006, 42(3): 285-289 . [12] HOU Hua; ZHAO Yuhong; CHEN Zheng; XU Hong. Prediction for the Early Precipitation Process of Ni75AlxV25-X System with Lower Al Concentration by the Phase-Field Model[J]. 金属学报, 2005, 41(7): 695-702 . [13] ZHANG Lin; ZHANG Caibei; WANG Yuanming; WANG Shaoqing. Cellular Automaton Modelling Of The Transformation From Austenite to Ferrite In Low Carbon Steels During Continuous Cooling[J]. 金属学报, 2004, 40(1): 8-13 . [14] ZHANG Jian(Metallurgical Engineering School; University of Science and Technology Beijing; Beijing 100083). CONSISTENCY(OR SIMILARITY) OF THERMODYNAMIC PROPERTIES OF METALLURGICAL MELTS WITH THEIR PHASE DIAGRAMS[J]. 金属学报, 1998, 34(7): 742-752. [15] CHU Yelong; XIONG Liangyue; SUN Xiaokai (Institute of Metal Research; The Chinese Academy of Sciences; Shenyang 110015). COMPUTER STUDY OF MAGNETIZATION IN NANOCOMPOSITE MAGNETS[J]. 金属学报, 1998, 34(4): 423-430. No Suggested Reading articles found! Viewed Full text Abstract Cited   Shared      Discussed