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金属矿山 ›› 2020, Vol. 49 ›› Issue (06): 94-98.

• 基因矿物加工专题 • 上一篇    下一篇

基于 CASTEP模拟的重晶石(001)面基因特性研究

李思阳1,2,3刘 杰 1,2,3韩跃新 1,2,3李艳军 1,2,3   

  1. 1. 东北大学资源与土木工程学院,辽宁 沈阳110819;2. 难采选铁矿石高效 开发利用技术工程实验室,辽宁 沈阳110819;3.东北大学基因矿物加工研究中心,辽宁 沈阳 110819
  • 出版日期:2020-06-15 发布日期:2020-06-23
  • 基金资助:

    国家自然科学基金项目(编号:51474055,51774069,51674066)

Gene Properties of Barite(001)Surface Based on CASTEP Simulation

Li Siyang1 Liu Jie1,2 Han Yuexin1,2 Li Yanjun1,2   

  1. 1. School of Resource and Civil Engineering,Northeastern University,Shenyang 110819,China;2. Technical Engineering Laboratory of High Efficient Exploitation and Utilization of Refractory Iron Ore,Shenyang 110819,China; 3. Genetic Mineral Processing Research Center, Northeastern University, Shenyang 110819,China
  • Online:2020-06-15 Published:2020-06-23

摘要: 为了探究重晶石的可浮性规律,采用 Materials Studio 软件 CASTEP 模块对重晶石的原胞及解理面(001)面进行了表面基因特性研究。首先对重晶石原胞进行了结构优化,根据 与重晶石实际晶胞参数比对的方式确定了优化参数中的密度泛函为 GGA-WC,k 点取样为 4×3×4,截断动能为 530 eV。基于优化后的重晶石原胞创建(001)面,然后计算(001)表面电子态密度、Mulliken 电荷布居、键布居 及表面能等表面基本化学特性。计算结果表明:重晶石原胞中 Ba—O 键比 S—O 键的键长更长,因此断定 Ba—O 键键 能更小,断裂的概率更大;通过对(001)面上各原子的态密度与 Mulliken 电荷布居分析,可判定 Ba2+、—O-为(001 )面上主要的具有化学活性的位点。重晶石晶胞表面基因特性研究可为重晶石浮选过程中的表面活性位点的判定提供基 础,进而可以对矿物可浮性与浮选药剂的作用机理研究提供借鉴与参考作用。

关键词: 重晶石, CASTEP, 表面基因特性, 矿物晶格

Abstract:  In order to investigate the flotability law of barite,the surface chemical characteristics of barite crystal cell and surface(001)were characterized by CASTEP module in Materials Studio software. Firstly,the structure of the barite cell was optimized. Based on the comparison with the actual cell parameters of barite,it was determined that GGA-WC was selected for the exchange correlation functional,k point was 4×3×4 ,and suitable plane wave cut-off energy was 530 eV. Then,Surface(001)was created based on the optimized barite cell, its Mulliken charge population,and surface energy were calculated. Results showed that the length of Ba-O bond is longer and that of S-O bond in barite cells,so it is conclud? ed that the energy of Ba-O bond is larger and that of S-O bond and the breaking probability of Ba-O bond is higher. By analyzing the density of state and Mulliken charge of each atom on surface(001),the Ba2+,-O- ions can be determined as major chemically active sites on surface(001). The study on the surface gene characteristics of barite crystal cells can provide reference for the study on the mechanism of flotation reagents and barite.

Key words: Barite, CASTEP, Surface chemical properties, Mineral crystal lattice