%0 Journal Article
%T MOLECULAR DYNAMICS STUDY OF STRUCTURE IN MOLTEN SALT SOLUTION NaF-CaF_2<br>NaF—CaF2熔盐溶液结构的分子动力学模拟研究
%A CHENG Zhaonian
%A JIA Zhengming
%A CHEN Nianyi
%A <br>程兆年
%A 郏正明
%A 陈念贻
%J 金属学报
%D 1993
%I 
%X 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.
%K NaF-CaF_2 system
%K structure of molten salt solution
%K molecular dynamics simulation<br>NaF－CaF2系
%K 熔盐溶液结构
%K 模拟
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=AB188D3B70B071C57EB64E395D864ECE&jid=B061E1135F1CBDEE96CD96C109FEAD65&aid=9D6A0706ECC10733E8019F02B137234C&yid=D418FDC97F7C2EBA&vid=771469D9D58C34FF&iid=38B194292C032A66&sid=95D537AC89B28832&eid=68D88C2FCF9C3098&journal_id=0412-1961&journal_name=金属学报&referenced_num=0&reference_num=4