FexO-SiO2-CaO-MgO-“NiO”系镍渣势函数及分子动力学模拟

doi:10.19596/j.cnki.1001-246x.8198

计算物理 ›› 2021, Vol. 38 ›› Issue (2): 215-223.DOI: 10.19596/j.cnki.1001-246x.8198

Fe_xO-SiO₂-CaO-MgO-“NiO”系镍渣势函数及分子动力学模拟

王国华¹, 崔雅茹¹, 杨泽¹, 李小明¹, 汤宏亮², 杨树峰³

1. 西安建筑科技大学冶金工程学院, 陕西西安 710055;
2. 中冶赛迪工程技术股份有限公司, 重庆 401120;
3. 北京科技大学冶金与生态工程学院, 北京 100083

收稿日期:2020-01-12 修回日期:2020-03-18 发布日期:2021-09-29
通讯作者: 崔雅茹(1970-),女,吉林靖宇,教授,博士,研究方向为冶金资源综合回收,E-mail:yaroo@126.com
作者简介:王国华(1993-),男,陕西渭南,博士研究生,研究方向为冶金资源综合回收,E-mail:18709230071@139.com
基金资助:
国家自然科学基金（51674186，51674185和51774224）及大学生创业创新训练计划项目（201910703014）资助

Potential Function and Molecular Dynamics Simulation for Fe_xO-SiO₂-CaO-MgO-“NiO” Nickel Slag

WANG Guohua¹, CUI Yaru¹, YANG Ze¹, LI Xiaoming¹, TANG Hongliang², YANG Shufeng³

1. School of Metallurgical Engineering, Xi'an University of Architecture and Technology, Xi'an, Shaanxi 710055, China;
2. CISDI Engineering Co. Ltd., Chongqing 401122, China;
3. School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China

Received:2020-01-12 Revised:2020-03-18 Published:2021-09-29

摘要/Abstract

摘要： 从非经验参数角度构建基于两原子模型的Fe_xO-SiO₂-CaO-MgO-"NiO"渣的势函数，利用分子动力学模拟揭示调控镍渣组分与结构及物理化学性能之间的关系。结果表明： BMH（Born-Mayer-Huggins）势函数能够较好表征Fe_xO-SiO₂-CaO-MgO-"NiO"系镍渣的势能。当镍渣中CaO含量为15 wt.%时，Si⁴⁺-Si⁴⁺间配位数最小，此时熔渣的聚合度最低，有利于扩散。当Fe元素由Fe²⁺转换为Fe³⁺后，和O^2-结合能力更强，会导致熔渣更难以扩散，因而镍渣的黏度迅速升高，造成冶炼条件恶化，因此在镍闪速熔炼时要严格控制Fe²⁺/Fe³⁺的比例。模拟计算的黏度与实测值吻合较好，表明构建的势函数能够较好地反映镍渣的物化性能。

关键词: 镍渣, 势函数, 分子动力学模拟, 配位数, 均方位移

Abstract: Potential function of Fe_xO-SiO₂-CaO-MgO-"NiO" nickel slag in a two-atom model is constructed with nonempirical parameters. Microstructure and physicochemical properties of nickel slag are explored with molecular dynamics simulation. It shows that the potential energy of Fe_xO-SiO₂-CaO-MgO-"NiO" nickel slag can be characterized well with BMH(Born-Mayer-Huggins) potential function. It is beneficial to diffusion as CaO content of nickel slag is 15 wt.%, at which the coordination number of Si⁴⁺-Si⁴⁺ and the polymerization degree of slag are the lowest. The binding capacity of Fe with O^2- become stronger as Fe element is converted from Fe²⁺ to Fe³⁺, which makes the slag difficult to diffuse. It makes the viscosity of nickel slag increases rapidly and the smelting conditions become deteriorate. Therefore, the ratio of Fe²⁺/Fe³⁺ should be controlled strictly during nickel flash smelting. The simulated viscosity is consistent with measured value. It shows that the potential function reflects physical and chemical properties of nickel slag well.

Key words: nickel slag, potential function, molecular dynamics simulation, coordination number, mean square displacement

中图分类号:

TF815

王国华, 崔雅茹, 杨泽, 李小明, 汤宏亮, 杨树峰. Fe_xO-SiO₂-CaO-MgO-“NiO”系镍渣势函数及分子动力学模拟[J]. 计算物理, 2021, 38(2): 215-223.

WANG Guohua, CUI Yaru, YANG Ze, LI Xiaoming, TANG Hongliang, YANG Shufeng. Potential Function and Molecular Dynamics Simulation for Fe_xO-SiO₂-CaO-MgO-“NiO” Nickel Slag[J]. Chinese Journal of Computational Physics, 2021, 38(2): 215-223.

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Fe_xO-SiO₂-CaO-MgO-“NiO”系镍渣势函数及分子动力学模拟

Potential Function and Molecular Dynamics Simulation for Fe_xO-SiO₂-CaO-MgO-“NiO” Nickel Slag

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