COMPUTERIZED SIMULATION OF MOLTEN MgCl_2 BY MOLECULAR DYNAMICS METHOD

Acta Metall Sin

1994, Vol. 30

Issue (16): 156-158 DOI:

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COMPUTERIZED SIMULATION OF MOLTEN MgCl_2 BY MOLECULAR DYNAMICS METHOD

HUANG Shiping;TANG Bo;MA Yanhui;XU Chi;CHEN Nianyi(Shanghai Institute of Metallurgy;Chinese Academy of Sciences)(Manuscript received 21 April;1993)

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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. Acta Metall Sin, 1994, 30(16): 156-158.

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Abstract The Molecular dynamics simulation of molten MgCl2,with inter-ionic potential including polarizatoin term,has been performed. The partial RDFS calculated are in agreement with the experimental data obtained by neutron diffraction.The simulation results show that there are some irregular holes and complex ions in molten MgCl2.The number of CL-ions surrounding Mg2+ ions ranges from 2 to 6.Correspondent:CHEN Nianyi,professor,Shanghai(Institute of Metallurgy,Chinese Academy of Sciences,Shanghai 200050)

Key words: molten MgCl_2 molecular dynamics simulation

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https://www.ams.org.cn/EN/ OR https://www.ams.org.cn/EN/Y1994/V30/I16/156

1SangsterMJL,DixonM．AdvPhy,1976;25:2472StaffordAJ,SilbertM,TrullsJ,GirA．JPhys:CondensMatter．1990;2:66313BigginS,GayM,EnderbyJE．JPhysC:SolidStatePhys,1984;17:977

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