钛渣熔体结构及传输性质分子动力学模拟研究进展

Molecular Dynamics Simulation of Structure and Transport Properties of Titanium Slag Melt:A Review

高品位钛渣(TiO_(2)含量≥90%)的高效制备不仅是高品质钛产品生产的关键,而且已成为我国钛冶金行业发展的迫切需要。钛铁矿还原熔炼过程钛渣熔体传输性质的调控是实现高品位钛渣高效制备的关键。国内外学者采用分子动力学模拟的方法,开展钛渣熔体结构演变及传输性质的研究,取得了显著的进展,证实了分子动力学模拟的方法在钛渣熔体研究中的有效性。分子动力学模拟的方法在研究钛渣熔体结构和性质方面具有显著的优势,不但能考察钛渣熔体结构参数、传输性质及相关微观细节,而且不受试验条件(高温、高腐蚀性、高化学活性)的限制。通过分子动力学模拟能够获取钛渣熔体丰富的结构信息和重要的传输性质,避免了钛渣熔体结构及物理性质试验测试中存在的难题。最后,结合冶金熔体成分和结构的复杂性,总结存在的问题,对分子动力学模拟在熔体结构及传输性质研究中的应用进行了展望。

The efficient preparation of high-grade titanium slag(TiO_(2) content≥90%)is not only the key to the production of high-quality titanium products,but also has become an urgent need for the development of titanium metallurgy industry in China.The control of the transfer property of titanium slag in ilmenite reduction melting process is the key to the efficient preparation of high grade titanium slag.Scholars at home and abroad have used molecular dynamics simulation method to study the structural evolution and transport properties of titanium slag melt,and have made remarkable progress,which proves the effectiveness of molecular dynamics simulation method in the study of titanium slag melt.The method of molecular dynamics simulation has obvious advantages in studying the structure and properties of titanium slag melt.It can not only investigate the structural parameters,transport properties and related microscopic details of titanium slag melt,but also is not limited by test conditions(high temperature,high corrosion and high chemical activity).Through molecular dynamics simulation,the abundant structural information and important transport properties of titanium slag melt can be obtained,and the problems existing in the testing of the structure and physical properties of titanium slag melt can be avoided.Finally,considering the complexity of the composition and structure of metallurgical melt,the existing problems were summarized,and the application of molecular dynamics simulation in the study of melt structure and transport properties was prospected.