Acta Metall Sin  1995, Vol. 31 Issue (15): 97-102    DOI:

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COMPUTERIZED SIMULATION OF STRUCTURE OF DyF_3-BaF_2-LiF MOLTEN SYSTEM

XU Chi; SU Hang; CHEN Nianyi (Shanghai Institute of Metallurgy; Chinese Academy of Sciences; Shanghai 200050) LI Jie;TANG Dingxiang (Changchun Institute of Applied Chemistry; Chinese Academy of Sciences; Changchun 130022)

XU Chi; SU Hang; CHEN Nianyi (Shanghai Institute of Metallurgy; Chinese Academy of Sciences; Shanghai 200050) LI Jie;TANG Dingxiang (Changchun Institute of Applied Chemistry; Chinese Academy of Sciences; Changchun 130022). COMPUTERIZED SIMULATION OF STRUCTURE OF DyF_3-BaF_2-LiF MOLTEN SYSTEM. Acta Metall Sin, 1995, 31(15): 97-102.

Abstract References Related Articles Recommended Metrics Download:  PDF(389KB)  Export:  BibTeX | EndNote (RIS)       Abstract  The structure of molten DyF_3-BaF_2-LiF system has been simulated by Monte Carlo method. The radial distribution functions (RDFs), the local structure as well as the energy distribution have been obtained. The study indicates that F-ions distribute closely around Dy~(3+) ions and form mainly octahedral complex ions like DyF_6~(3-). There exist some "free" Li~+ ions in the molten system, they have the highest potential energy and are currentcarrying ions in the electrolytic conductance. F~-ions may be classified into three types: "terminal fluoride", "free fluoride", and "bridged fluoride", which have different behaviours. and their potential energies are also different. Some complex ions like DyF_m~(3-m) clusters are connected to one another by "flouride-bridge", forming more complicated ionic cluster like F_m-Dy-F-Dy-F_n or F_m-Dy< >Dy-F_n. As compared with molten DyF_3-LiF system.the octahedral complex ions like DyF_6~(3-) seems more close and more order than the binary system because of adding of BaF_2. Key words:  rare-earth fluoride      molten salt      computerized simulation      Monte Carlo method      local structure      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/Y1995/V31/I15/97 1LarsenB,FoerlandT．MolPhys,1973;26:15212陈念贻．徐驰．江乃雄,李通化．中国科学(B辑),1987;(1):213徐驰．江乃雄,陈念贻．化学学报．1989;47:5294徐驰,陈念贻,江乃雄．物理化学学报,1987;3:555徐驰,江乃雄,陈念贻．金属学报,1991;27:B3646杨忠宝,郭春泰,唐定骧．徐驰．中国稀土学报,1991;9:207徐驰,刘健,陈念贻,李洁．中国稀土学报．1993;11:1708MetropolisNA．RosenblutuAW．RosenblutuMN．TellerAH,TellerE．JChemPhys,1953;21:10879BornM,LandeA．VerhDentPhysikGes,1918;20:210b [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] KONG Fanrong ZHANG Haiou WANG Guilan. MULTISCALE NUMERICAL SIMULATIONS OF HEAT AND MASS TRANSFER AND GRAIN GROWTH DURING PLASMA DEPOSITION MANUFACTURING[J]. 金属学报, 2009, 45(4): 415-421. [7] 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. [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] ;. EXPERIMENTAL RESEARCH OF PREPARATION OF CaB6 BY MOLTEN SALT ELECTROLYSIS METHOD[J]. 金属学报, 2008, 44(10): 1243-1246 . [10] . PREPARATION OF TANTALUM BY ELECTRO-DEOXIDATION IN A CACL2-NACL MELT[J]. 金属学报, 2006, 42(3): 285-289 . [11] CHANG Haiwei; CHEN Tao; LEI Mingkai. A Mathematical Model on Coalescence and Removal of Inclusion Particles in Continuous Casting Tundish[J]. 金属学报, 2004, 40(6): 629-. [12] 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. [13] LIU Gang;CHEN Ruiliang;LI Chonghe;CHEN Nianyi(Shanghai Institute of MetaIlurgy; Chinese Academy of Sciences; Shanghai 200050). REGULARITIES OF MUTUAL SOLUBILITY OF MOLTEN SALT-LIQUID METAL SYSTEMS[J]. 金属学报, 1997, 33(9): 939-942. [14] ZHANG Jian (University of Science and Technology Beijing; Beijing 100083). CALCULATING MODELS OF MASS ACTION CONCENTRATIONS FOR SEVERAL MOLTEN BINARY SALTS[J]. 金属学报, 1997, 33(5): 515-523. [15] GUO Naiming(Institute of Chemical Metallurgy; Chinese Academy of Sciences; Beijing 100080); GUO Jiaju(University of Science and Technology Beijing; Beijing 100083) (Manuscript received 1 995-07-2 1 ; in revised form 1 995- 1 0- 1 3). MOLTEN SALT ELECTROPLATING OF Al-Ti AND Al-Mn ALLOYS[J]. 金属学报, 1996, 32(3): 274-277. No Suggested Reading articles found! Viewed Full text Abstract Cited   Shared      Discussed