摘要
运用Materials Studio软件构建了白钨矿和方解石的晶胞,计算了两种含钙矿物晶体不同晶面的断裂键密度、主要解理面和暴露面上Ca活性质点密度和活性质点的未饱和键密度,并利用计算结果分析了两种矿物的解理性质和表面性质。计算分析表明,白钨矿晶体(001)面、(101)面和(111)面为其常见解理面;方解石晶体(1014)面为最常见解理面,(2134)面、(0118)面为常见暴露面;晶体不同表面Ca质点的未饱和键密度大小顺序分别为:白钨矿(101)≥(111)>(001),方解石(2134)>(0118)>(1014)。研究表明,表面Ca质点性质可能是造成两种含钙矿物选择性分离难的关键因素。
In this work the unit cells of scheelite and calcite have been built by using the software of Materials Studio.The densities of surface broken bonds,Ca sites and the unsaturated bonds of the Ca sites on several surfaces of the two Ca-containing minerals have been calculated.The cleavage characteristic and surface properties have also been discussed and analyzed.The calculated results showed that the（001）,（101）and（111）surfaces of scheelite crystal and（213^-4）,（011^-8）and（101^-4）surfaces of calcite crystal were common expressed surfaces of the morphologies of the two minerals.The density of the unsaturated bonds of the Ca sites followed the order of scheelite（101）〉（111）〉（001）,calcite（213^-4）〉（011^-8）〉（101^-4）.It was also found that the difference in the density of the unsaturated bonds of the Ca sites might be the main factor causing the difficulty of selective separation of the two minerals.
出处
《矿物学报》
CAS
CSCD
北大核心
2010年第4期470-475,共6页
Acta Mineralogica Sinica
基金
国家自然科学基金重点项目(项目编号:50834006)
