Acta Metall Sin  1993, Vol. 29 Issue (3): 62-68    DOI:

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MOLECULAR DYNAMICS STUDY OF STRUCTURE IN MOLTEN SALT SOLUTION NaF-CaF_2

CHENG Zhaonian;JIA Zhengming;CHEN Nianyi Shanghai Institute of Metallurgy; Academia Sinica; Shanghai associate professor;Shanghai Institute Metallury.Academia Sinica; Shanghai 200050

CHENG Zhaonian;JIA Zhengming;CHEN Nianyi Shanghai Institute of Metallurgy; Academia Sinica; Shanghai associate professor;Shanghai Institute Metallury.Academia Sinica; Shanghai 200050. MOLECULAR DYNAMICS STUDY OF STRUCTURE IN MOLTEN SALT SOLUTION NaF-CaF_2. Acta Metall Sin, 1993, 29(3): 62-68.

Abstract References Related Articles Recommended Metrics Download:  PDF(576KB)  Export:  BibTeX | EndNote (RIS)       Abstract  The molten NaF-CaF_2 system has been studied by molecular dynamicssimulation. The pair correlation functions between cations and anionsand the bond angle dis-tributions of cation and anion triplets have beenobtained. The bridging and complexing in thesystem are discussedbased on the pair correlation functions and bond angle distributions.Theresults simulated show that the F~- ions around Ca~(2+) ion do not form tetrahedroncoordination, so that some of small complexing clusters such as CaF_4~(2-) are hardly found. Apossible structure of F~-; ions around Ca~(2+) ions is that three Ca~(2+) ions consistute an equilat-eral triangle through three Ca-F-Ca bridges and two F~- ions are located over and under thecenter of the right triangle, respectively. Meanwhile, on the outside of the triangle, everyCa~(2+) ion has another two F~- ions as its neighbor. Key words:  NaF-CaF_2 system      structure of molten salt solution      molecular dynamics simulation      Received:  18 March 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/I3/62 1 Saboungi M, Rahman A, Blander M. J Chem Phys, 1984: 80: 2141 2 Saboungi M, Rahman A, Halley J M, Blander M. J Chem Phys, 1988: 88: 5818 3 Cheng Z, Lou X, Ma J, Shao J, Chen N. J Chem Phys. 1989: 91: 4278 4 Rahman A, Fowlor R H, Narten a H. J Chem Phys, 1972; 57: 3010 5 Furuhashi K, Habasaki J, Kada I. Mol Phys, 1986; 59: 1329 6 张静,程兆年,陈念贻.金属学报.1991;27:B244 7 Cheng Z. Zhang J, Jia Z, Chen N. Molec Simul, to be published 8 Hockney W. Math Comput Phys. 1970: 9: 136 9 Anastasion N. Fincham D. Comput Phys Commun, 1982; 25: 159 10 Woodcock L V, Singer K. Trans Faraday Soc, 1976; 67: 12 11 De Leeuw S W, Perram J W, Smith E B. Froc R Soc London, 1980: A373: 27 12 Hong K C, Kleppa O J. J Phys Chem. 1978; 82: 1596 13 Jantz G J, Gardner G L, Krebs U, Tomkins P R T. J Phys Chem Ref Data. 1974: 3: 1 [1] LIANG Jinjie, GAO Ning, LI Yuhong. Interaction Between Interstitial Dislocation Loop and Micro-Crack in bcc Iron Investigated by Molecular Dynamics Method[J]. 金属学报, 2020, 56(9): 1286-1294. [2] ZHOU Xia,LIU Xiaoxia. Mechanical Properties and Strengthening Mechanism of Graphene Nanoplatelets Reinforced Magnesium Matrix Composites[J]. 金属学报, 2020, 56(2): 240-248. [3] Haifeng ZHANG, Haile YAN, Nan JIA, Jianfeng JIN, Xiang ZHAO. Exploring Plastic Deformation Mechanism of MultilayeredCu/Ti Composites by Using Molecular Dynamics Modeling[J]. 金属学报, 2018, 54(9): 1333-1342. [4] LIANG Li, MA Mingwang, TAN Xiaohua, XIANG Wei, WANG Yuan, CHENG Yanlin. A SIMULATION STUDY OF MECHANICAL PROPER-TIES OF METAL Ti SAMPLE WITH DEFECTS[J]. 金属学报, 2015, 51(1): 107-113. [5] MO Yunfei, LIU Rangsu, LIANG Yongchao, ZHENG Naichao, ZHOU Lili,TIAN Zean, PENG Ping. MOLECULAR DYNAMICS SIMULATION ON THE EVOLUTION OF MICROSTRUCTURES OF LIQUID ZnxAl100−x ALLOYS DURING RAPID SOLIDIFICATION[J]. 金属学报, 2012, 48(8): 907-914. [6] GAO Yufei MENG Qingyuan. MOLECULAR DYNAMICS SIMULATION ON THERMAL CONDUCTIVITY OF ONE DIMENISON NANOMATERIALS[J]. 金属学报, 2010, 46(10): 1244-1249. [7] LIU Xiaoming YOU Xiaochuan LIU Zhanli NIE Junfeng ZHUANG Zhuo. MOLECULAR DYNAMICS SIMULATION OF PLASTIC BEHAVIOR OF THE Ni NANOFILM DURING SCRATCH PROCESS[J]. 金属学报, 2009, 45(2): 137-142. [8] ZHANG Tao; ZHANG Xiaoru; GUAN Li; QI Yuanhua; XU Changye. The Simulation of Metal Cu In The Melting and Solidification Process[J]. 金属学报, 2004, 40(3): 251-256 . [9] LI Qikai; ZHANG Yue; CHU Wuyang. MOLECULAR DYNAMICS SIMULATION OF PLASTIC DEFORMATION DURING NANOINDENTATION[J]. 金属学报, 2004, 40(12): 1238-1242 . [10] WANG Luhong; LIU Haozhe; HU Zhuangqi (State Key Lab of BSA; Institute of Metal Research; The Chinese Academy of Sciences; Shenyang 110015)Correspondent: WANG Luhong; Tel. (024)23843531-55405(O); (024)25842383(H). SIMULATION OF LIQUID STATE STRUCTURES AND RAPID SOLIDIFICATION OF METALS[J]. 金属学报, 1998, 34(9): 933-938. [11] LI Bin;ZHANG Xiumu; SHA Xianwei; LI Yiyi (Institute of Metal Research; The Chinese Academy of Sciences; Shenyang 110015)Correspondent: LI Bin; Tel: (024)23843531-55362; Fax: (024)23891320. MOLECULAR DYNAMICS SIMULATION ON TRANSFORMATION PSEUDOELASTICITY IN NiAI ALLOY[J]. 金属学报, 1998, 34(9): 923-927. [12] LI Bin; ZHANG Xiumu; LI Rong; LI Yiyi(Institute of Metal Research; The Chinese Academy of Sciences; Shenyang 110015)Correspondent: ZHANG Xiumu; professor Tel: (024)22843531-55362; Fax: (024)23891320;E-mail: xmzhang imr. ac. cn. MOLECULAR DYNAMICS SIMULATION ON MARTENSITIC NUCLEATION AND GROWTH AT AN EDGE DISLOCATION DIPOLE[J]. 金属学报, 1998, 34(8): 813-818. [13] SHA Xianwei;ZHANG Xiumu;LI Bin;LI Yiyi(Institute of Metal Research;The Chinese Academy of Sciences;Shenyang 110015). MOLECULAR DYNAMICS STUDY ON THE INFLUENCE OF SINGLE EDGE DISLOCATION ON MARTENSITIC TRANSFORMATIONS IN NiAl[J]. 金属学报, 1997, 33(11): 1121-1129. [14] SHA Xianwei; ZHANG Xiumu; CHEN Kuiying; LI Yiyi(Institute of Metal Research;Chinese Academy of Sciences; Shenyang 110015)(Manuscript received 1995-12-14). MOLECULAR DYNAMICS SIMULATION OF THERMALLY INDUCED MARTENSITIC TRANSFORMATIONS IN NiAl[J]. 金属学报, 1996, 32(7): 685-694. [15] HUANG Shiping;TANG Bo;MA Yanhui;XU Chi;CHEN Nianyi(Shanghai Institute of Metallurgy;Chinese Academy of Sciences)(Manuscript received 21 April;1993). COMPUTERIZED SIMULATION OF MOLTEN MgCl_2 BY MOLECULAR DYNAMICS METHOD[J]. 金属学报, 1994, 30(16): 156-158. No Suggested Reading articles found! Viewed Full text Abstract Cited   Shared      Discussed